[2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

C30H29ClN4O2 — CID 11237600

IUPAC[2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cnc(NCc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCCC1C(O)c1ccccc1
InChIInChI=1S/C30H29ClN4O2/c31-24-16-14-22(15-17-24)27-25(20-33-30(34-27)32-19-21-9-3-1-4-10-21)29(37)35-18-8-7-13-26(35)28(36)23-11-5-2-6-12-23/h1-6,9-12,14-17,20,26,28,36H,7-8,13,18-19H2,(H,32,33,34)
InChIKeyCPKWBYOCMGEACU-UHFFFAOYSA-N
MW513.04 g/mol
LogP6.14
Rot. Bonds7

About [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

[2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (PubChem CID 11237600) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
PubChem CID11237600
Molecular FormulaC30H29ClN4O2
Molecular Weight513.04 g/mol
Exact Mass512.20
IUPAC Name[2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cnc(NCc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCCC1C(O)c1ccccc1
InChIInChI=1S/C30H29ClN4O2/c31-24-16-14-22(15-17-24)27-25(20-33-30(34-27)32-19-21-9-3-1-4-10-21)29(37)35-18-8-7-13-26(35)28(36)23-11-5-2-6-12-23/h1-6,9-12,14-17,20,26,28,36H,7-8,13,18-19H2,(H,32,33,34)
InChIKeyCPKWBYOCMGEACU-UHFFFAOYSA-N
XLogP6.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-[4-phenyl-2-(2-phenylethylamino)pyrimidin-5-yl]methanone
CID 91346615
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11420849
4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
CID 59421135
2-(benzylamino)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 11339943
[2-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-4-yl]methanone
CID 59170240
[(2R)-2-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-4-yl]methanone
CID 59170199
[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 126820795
[2-[(4-chlorophenyl)methylamino]pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109257700
(1-benzylpiperidin-2-yl)-phenylmethanol
CID 14816704
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
CID 91915956
(2R)-N-benzyl-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7301605

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (CID 11237600) is [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is O=C(c1cnc(NCc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCCC1C(O)c1ccccc1.
What is the InChIKey of [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is CPKWBYOCMGEACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2/c31-24-16-14-22(15-17-24)27-25(20-33-30(34-27)32-19-21-9-3-1-4-10-21)29(37)35-18-8-7-13-26(35)28(36)23-11-5-2-6-12-23/h1-6,9-12,14-17,20,26,28,36H,7-8,13,18-19H2,(H,32,33,34).
What are the key properties of [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
[2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 513.04 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11237600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).