N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide

C18H20ClN3O2 — CID 164636879

IUPACN-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccc(Cl)cc1)c1cncnc1C1CC1
InChIInChI=1S/C18H20ClN3O2/c19-15-5-1-12(2-6-15)7-13(10-23)8-21-18(24)16-9-20-11-22-17(16)14-3-4-14/h1-2,5-6,9,11,13-14,23H,3-4,7-8,10H2,(H,21,24)/t13-/m0/s1
InChIKeyJXWNBMZAQYAKCU-ZDUSSCGKSA-N
MW345.83 g/mol
LogP2.59
Rot. Bonds7

About N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide

N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide (PubChem CID 164636879) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide
PubChem CID164636879
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC NameN-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccc(Cl)cc1)c1cncnc1C1CC1
InChIInChI=1S/C18H20ClN3O2/c19-15-5-1-12(2-6-15)7-13(10-23)8-21-18(24)16-9-20-11-22-17(16)14-3-4-14/h1-2,5-6,9,11,13-14,23H,3-4,7-8,10H2,(H,21,24)/t13-/m0/s1
InChIKeyJXWNBMZAQYAKCU-ZDUSSCGKSA-N
XLogP2.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-Chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795025
5-(4-chloro-phenyl)-6-(cyclopropylmethyl-methyl-amino)-N-((1R,2R)-2-hydroxy-cyclohexyl)-nicotinamide
CID 11949889
N-[(4-Chlorophenyl)methyl]-4-methyl-2-(pyrrolidin-1-YL)pyrimidine-5-carboxamide
CID 16028150
3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid
CID 155559568
N-[2-(4-chlorophenyl)ethyl]-4-cyclopropyl-N,2-dimethylpyrimidine-5-carboxamide
CID 121584932
N-[2-(4-chlorophenyl)ethyl]-4-cyclopropyl-N-methylpyrimidine-5-carboxamide
CID 137994432
N-[(1S)-1-cyclopentyl-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 164633543
N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
CID 164635574
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
CID 10365312
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]benzamide
CID 10433615
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]benzamide
CID 10477584
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]benzamide
CID 59016081

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide (CID 164636879) is N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide is O=C(NC[C@@H](CO)Cc1ccc(Cl)cc1)c1cncnc1C1CC1.
What is the InChIKey of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide?
The InChIKey is JXWNBMZAQYAKCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-5-1-12(2-6-15)7-13(10-23)8-21-18(24)16-9-20-11-22-17(16)14-3-4-14/h1-2,5-6,9,11,13-14,23H,3-4,7-8,10H2,(H,21,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide?
N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide is sourced from PubChem (CID 164636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).