3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

C21H21ClN4O — CID 46886531

IUPAC3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1cccc(Cl)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-3-26(20(27)17-10-7-11-18(22)14-17)19-12-13-23-21(25-19)24-15(2)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyIHFFWLLLCIQLEY-HNNXBMFYSA-N
MW380.88 g/mol
LogP4.97
Rot. Bonds6

About 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide

3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (PubChem CID 46886531) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
PubChem CID46886531
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1cccc(Cl)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-3-26(20(27)17-10-7-11-18(22)14-17)19-12-13-23-21(25-19)24-15(2)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyIHFFWLLLCIQLEY-HNNXBMFYSA-N
XLogP4.97
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

PD-180970
CID 5311104
(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
Bisanilinopyrimidine, 6p
CID 70702144
Bisanilinopyrimidine, 9l
CID 70702159
Bisanilinopyrimidine, 9m
CID 70702160
6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 71557891
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 65389180
LS88MQ4Usv
CID 118973614
2-amino-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327864
6-(2,6-Dichlorophenyl)-8-methyl-2-methylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327868
6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327869

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (CID 46886531) is 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is CCN(C(=O)c1cccc(Cl)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is IHFFWLLLCIQLEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-3-26(20(27)17-10-7-11-18(22)14-17)19-12-13-23-21(25-19)24-15(2)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 380.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 46886531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).