[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone

C18H22N4O2 — CID 167981657

IUPAC[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(C)nc(Nc2ccc(O)c(C(=O)N3CC[C@H](C)C3)c2)n1
InChIInChI=1S/C18H22N4O2/c1-11-6-7-22(10-11)17(24)15-9-14(4-5-16(15)23)21-18-19-12(2)8-13(3)20-18/h4-5,8-9,11,23H,6-7,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyKGUPAVLPSHPVJE-NSHDSACASA-N
MW326.40 g/mol
LogP3.02
Rot. Bonds3

About [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone

[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 167981657) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
PubChem CID167981657
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(C)nc(Nc2ccc(O)c(C(=O)N3CC[C@H](C)C3)c2)n1
InChIInChI=1S/C18H22N4O2/c1-11-6-7-22(10-11)17(24)15-9-14(4-5-16(15)23)21-18-19-12(2)8-13(3)20-18/h4-5,8-9,11,23H,6-7,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyKGUPAVLPSHPVJE-NSHDSACASA-N
XLogP3.02
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334050
2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide
CID 138046374
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334024
(3-methylpiperidin-1-yl)-[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109334084
[2-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334057
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 62045285
(4-chloro-2-hydroxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61227227
[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 96556883
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149

Frequently Asked Questions

What is the IUPAC name of [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone (CID 167981657) is [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone is Cc1cc(C)nc(Nc2ccc(O)c(C(=O)N3CC[C@H](C)C3)c2)n1.
What is the InChIKey of [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is KGUPAVLPSHPVJE-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11-6-7-22(10-11)17(24)15-9-14(4-5-16(15)23)21-18-19-12(2)8-13(3)20-18/h4-5,8-9,11,23H,6-7,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone?
[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 167981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).