2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C100H116N20O12 — CID 158639167

IUPAC2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(CC(=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc(C(=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(C[13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc([13C](=O)Nc2ccc([13CH2]c3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1
InChIInChI=1S/4C25H29N5O3/c4*1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5/h4*6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i2+1,3+1,4+1,5+1,14+1,15+1,22+1,25+1;2+1,3+1,4+1,5+1,15+1,22+1,25+1;2+1,3+1,4+1,5+1,22+1;2+1,3+1,4+1,5+1
InChIKeyIADQNVFVCZTXBV-DVJCOJAISA-N
MW1813.97 g/mol
LogP13.55
Rot. Bonds32

About 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158639167) has the molecular formula C100H116N20O12 and a molecular weight of 1813.97 g/mol. Its IUPAC name is 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID158639167
Molecular FormulaC100H116N20O12
Molecular Weight1813.97 g/mol
Exact Mass1812.99
IUPAC Name2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(CC(=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc(C(=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(C[13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc([13C](=O)Nc2ccc([13CH2]c3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1
InChIInChI=1S/4C25H29N5O3/c4*1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5/h4*6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i2+1,3+1,4+1,5+1,14+1,15+1,22+1,25+1;2+1,3+1,4+1,5+1,15+1,22+1,25+1;2+1,3+1,4+1,5+1,22+1;2+1,3+1,4+1,5+1
InChIKeyIADQNVFVCZTXBV-DVJCOJAISA-N
XLogP13.55
TPSA394.64 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.97
LogP ≤ 513.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

Bi-671800
CID 45270144
2-[4-(Dimethylamino)-6-ethyl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 46908751
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl](213C)pyrimidin-5-yl]acetic acid
CID 58349350
2-[4-(Dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59514485
Methyl [4,6-bis(dimethylamino)-2-(4-{[4-(trifluoromethyl)benzoyl]amino}benzyl)pyrimidin-5-yl]acetate
CID 59514495
2-[4-(Dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 59514535
2-[4-(Dimethylamino)-6-morpholin-4-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 59514550
2-[4-(Dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid
CID 59514554
2-[4,6-Bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]propanoic acid
CID 66875900
2-[2-[[4-[[4-(1,1-Difluoroethyl)benzoyl]amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
CID 76769391
2-[4-Chloro-6-(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 90181353
2-[4,6-Bis(dimethylamino)-2-[[4-[[4-(fluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 90181418

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158639167) is 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is Cc1ccc(C(=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(CC(=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc(C(=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c(C[13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.Cc1ccc([13C](=O)Nc2ccc([13CH2]c3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1.
What is the InChIKey of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is IADQNVFVCZTXBV-DVJCOJAISA-N. The full InChI is InChI=1S/4C25H29N5O3/c4*1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5/h4*6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i2+1,3+1,4+1,5+1,14+1,15+1,22+1,25+1;2+1,3+1,4+1,5+1,15+1,22+1,25+1;2+1,3+1,4+1,5+1,22+1;2+1,3+1,4+1,5+1.
What are the key properties of 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1813.97 g/mol, XLogP of 13.55, 32 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl](113C)methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158639167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).