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

C25H29N5O3 — CID 58349358

IUPAC2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1
InChIInChI=1S/C25H29N5O3/c1-16-6-10-18(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/h6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i2+1,3+1,4+1,5+1,15+1,22+1,25+1
InChIKeyHWPAEQKDKCWYMP-PBPULLSQSA-N
MW454.49 g/mol
LogP3.39
Rot. Bonds8

About 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 58349358) has the molecular formula C25H29N5O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 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]methyl]pyrimidin-5-yl]acetic acid
PubChem CID58349358
Molecular FormulaC25H29N5O3
Molecular Weight454.49 g/mol
Exact Mass454.25
IUPAC Name2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCc1ccc([13C](=O)Nc2ccc(Cc3nc(N([13CH3])[13CH3])c([13CH2][13C](=O)O)c(N([13CH3])[13CH3])n3)cc2)cc1
InChIInChI=1S/C25H29N5O3/c1-16-6-10-18(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/h6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i2+1,3+1,4+1,5+1,15+1,22+1,25+1
InChIKeyHWPAEQKDKCWYMP-PBPULLSQSA-N
XLogP3.39
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
CID 59590628
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium
CID 56639961
2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
CID 25235642
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
CID 142959772
2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 67108650
2-[4-[ethenyl(methyl)amino]-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 67679382
N-[4-[(dimethylamino)methyl]phenyl]-4-methylbenzamide
CID 37243297
2-[4-(dimethylamino)-6-(methoxymethyl)-2-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 46908748
4-methyl-N-[4-(methylaminomethyl)phenyl]benzamide
CID 106909933
2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158331148

Frequently Asked Questions

What is the IUPAC name of 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]methyl]pyrimidin-5-yl]acetic acid (CID 58349358) is 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]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is Cc1ccc([13C](=O)Nc2ccc(Cc3nc(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]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is HWPAEQKDKCWYMP-PBPULLSQSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-6-10-18(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/h6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32)/i2+1,3+1,4+1,5+1,15+1,22+1,25+1.
What are the key properties of 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 454.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 58349358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).