(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol

C17H21N3O2 — CID 95205893

IUPAC(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
SMILESCOc1ccc(-c2nccc(N3CCC[C@H](O)C3)n2)cc1C
InChIInChI=1S/C17H21N3O2/c1-12-10-13(5-6-15(12)22-2)17-18-8-7-16(19-17)20-9-3-4-14(21)11-20/h5-8,10,14,21H,3-4,9,11H2,1-2H3/t14-/m0/s1
InChIKeyXZGVOCCGIWZBOR-AWEZNQCLSA-N
MW299.37 g/mol
LogP2.42
Rot. Bonds3

About (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 95205893) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
PubChem CID95205893
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
SMILESCOc1ccc(-c2nccc(N3CCC[C@H](O)C3)n2)cc1C
InChIInChI=1S/C17H21N3O2/c1-12-10-13(5-6-15(12)22-2)17-18-8-7-16(19-17)20-9-3-4-14(21)11-20/h5-8,10,14,21H,3-4,9,11H2,1-2H3/t14-/m0/s1
InChIKeyXZGVOCCGIWZBOR-AWEZNQCLSA-N
XLogP2.42
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]piperidin-3-ol
CID 77088330
3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
CID 77084816
(3R)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99930102
(3R)-1-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99928309
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071367
(3R)-1-[2-(5-methyl-1H-indol-3-yl)pyrimidin-4-yl]piperidin-3-ol
CID 99933862
1-[2-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74239468
1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
(3R)-1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95122048
1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 50953364
N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071336
1-[2-(5-chloro-2-methoxyphenyl)pyrimidin-4-yl]piperidin-4-ol
CID 74251022

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol (CID 95205893) is (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol is COc1ccc(-c2nccc(N3CCC[C@H](O)C3)n2)cc1C.
What is the InChIKey of (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is XZGVOCCGIWZBOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-10-13(5-6-15(12)22-2)17-18-8-7-16(19-17)20-9-3-4-14(21)11-20/h5-8,10,14,21H,3-4,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 299.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 95205893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).