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

C21H21ClN4O — CID 46886506

IUPAC2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1ccccc1Cl)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-3-26(20(27)17-11-7-8-12-18(17)22)19-13-14-23-21(25-19)24-15(2)16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyZTNZIHUCESLKBC-HNNXBMFYSA-N
MW380.88 g/mol
LogP4.97
Rot. Bonds6

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

2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (PubChem CID 46886506) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
PubChem CID46886506
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
SMILESCCN(C(=O)c1ccccc1Cl)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O/c1-3-26(20(27)17-11-7-8-12-18(17)22)19-13-14-23-21(25-19)24-15(2)16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyZTNZIHUCESLKBC-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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide (CID 46886506) is 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is CCN(C(=O)c1ccccc1Cl)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is ZTNZIHUCESLKBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-3-26(20(27)17-11-7-8-12-18(17)22)19-13-14-23-21(25-19)24-15(2)16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide?
2-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 2-chloro-N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 46886506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).