N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide

C18H20ClN3O2 — CID 164635574

IUPACN-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
SMILESCC[C@](O)(CNC(=O)c1cncnc1C1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O2/c1-2-18(24,13-5-7-14(19)8-6-13)10-21-17(23)15-9-20-11-22-16(15)12-3-4-12/h5-9,11-12,24H,2-4,10H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyBEIHGPORNAHNKK-SFHVURJKSA-N
MW345.83 g/mol
LogP3.04
Rot. Bonds6

About N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide

N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide (PubChem CID 164635574) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
PubChem CID164635574
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC NameN-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
SMILESCC[C@](O)(CNC(=O)c1cncnc1C1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O2/c1-2-18(24,13-5-7-14(19)8-6-13)10-21-17(23)15-9-20-11-22-16(15)12-3-4-12/h5-9,11-12,24H,2-4,10H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyBEIHGPORNAHNKK-SFHVURJKSA-N
XLogP3.04
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
CID 25174305
US8609678, 2-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [181]
CID 87356303
4-(4-Chlorophenyl)-2-[(3-pyridylmethyl)amino]-5-pyrimidinecarboxylic acid
CID 91915951
N-[2-(4-chlorophenyl)ethyl]-4-cyclopropyl-N,2-dimethylpyrimidine-5-carboxamide
CID 121584932
N-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-4-phenylpyrimidine-5-carboxamide
CID 124286455
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 125175771
N-[2-(4-chlorophenyl)ethyl]-4-cyclopropyl-N-methylpyrimidine-5-carboxamide
CID 137994432
N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-4-cyclopropylpyrimidine-5-carboxamide
CID 164636879
2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 11191354
[2-[(3-Chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 11421226
2-[benzyl(methyl)amino]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-4-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 67013149
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoropyrimidin-4-yl)benzamide
CID 69708654

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide?
The IUPAC name of N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide (CID 164635574) is N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide is CC[C@](O)(CNC(=O)c1cncnc1C1CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide?
The InChIKey is BEIHGPORNAHNKK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-2-18(24,13-5-7-14(19)8-6-13)10-21-17(23)15-9-20-11-22-16(15)12-3-4-12/h5-9,11-12,24H,2-4,10H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide?
N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide is sourced from PubChem (CID 164635574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).