N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide

C30H31N5O2 — CID 72725627

IUPACN-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C30H31N5O2/c1-20-5-4-6-21(2)27(20)33-29(36)24-7-11-25(12-8-24)32-30-31-19-22(3)28(34-30)23-9-13-26(14-10-23)35-15-17-37-18-16-35/h4-14,19H,15-18H2,1-3H3,(H,33,36)(H,31,32,34)
InChIKeyKLCRFJXCFRYQNR-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.90
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 72725627) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID72725627
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C30H31N5O2/c1-20-5-4-6-21(2)27(20)33-29(36)24-7-11-25(12-8-24)32-30-31-19-22(3)28(34-30)23-9-13-26(14-10-23)35-15-17-37-18-16-35/h4-14,19H,15-18H2,1-3H3,(H,33,36)(H,31,32,34)
InChIKeyKLCRFJXCFRYQNR-UHFFFAOYSA-N
XLogP5.90
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-4-[(5-methyl-4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 72724706
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109267034
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724860
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601564
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
4-[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]quinazolin-4-yl]benzamide
CID 25071136
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile
CID 155529301

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide (CID 72725627) is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is KLCRFJXCFRYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-20-5-4-6-21(2)27(20)33-29(36)24-7-11-25(12-8-24)32-30-31-19-22(3)28(34-30)23-9-13-26(14-10-23)35-15-17-37-18-16-35/h4-14,19H,15-18H2,1-3H3,(H,33,36)(H,31,32,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 493.61 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72725627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).