N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C21H21ClN4O — CID 100779048

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C21H21ClN4O/c1-13-11-14(2)24-21(23-13)26-19-6-4-5-17(12-19)20(27)25-15(3)16-7-9-18(22)10-8-16/h4-12,15H,1-3H3,(H,25,27)(H,23,24,26)/t15-/m0/s1
InChIKeyPRTHXDHGWKWCLW-HNNXBMFYSA-N
MW380.88 g/mol
LogP4.98
Rot. Bonds5

About N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 100779048) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
PubChem CID100779048
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C21H21ClN4O/c1-13-11-14(2)24-21(23-13)26-19-6-4-5-17(12-19)20(27)25-15(3)16-7-9-18(22)10-8-16/h4-12,15H,1-3H3,(H,25,27)(H,23,24,26)/t15-/m0/s1
InChIKeyPRTHXDHGWKWCLW-HNNXBMFYSA-N
XLogP4.98
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792481
3-bromo-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751551
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2,4,6-trichlorophenyl)benzamide
CID 108792603
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 97265928
2-(3-acetylanilino)-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337165
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide
CID 50826661
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
3-[(4-chlorophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 132664714
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877795
N-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 91821556

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 100779048) is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is Cc1cc(C)nc(Nc2cccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c2)n1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The InChIKey is PRTHXDHGWKWCLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13-11-14(2)24-21(23-13)26-19-6-4-5-17(12-19)20(27)25-15(3)16-7-9-18(22)10-8-16/h4-12,15H,1-3H3,(H,25,27)(H,23,24,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 380.88 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 100779048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).