(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone

C21H26N4O2 — CID 56912476

IUPAC(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C3CCN(c4ncccn4)CC3)C2)c(O)c1
InChIInChI=1S/C21H26N4O2/c1-15-3-4-18(19(26)13-15)20(27)25-12-7-17(14-25)16-5-10-24(11-6-16)21-22-8-2-9-23-21/h2-4,8-9,13,16-17,26H,5-7,10-12,14H2,1H3
InChIKeyUOQYUZVQVLINQX-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.87
Rot. Bonds3

About (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone

(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 56912476) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID56912476
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C3CCN(c4ncccn4)CC3)C2)c(O)c1
InChIInChI=1S/C21H26N4O2/c1-15-3-4-18(19(26)13-15)20(27)25-12-7-17(14-25)16-5-10-24(11-6-16)21-22-8-2-9-23-21/h2-4,8-9,13,16-17,26H,5-7,10-12,14H2,1H3
InChIKeyUOQYUZVQVLINQX-UHFFFAOYSA-N
XLogP2.87
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 43603913
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 79039969
2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 45173925
[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 155878288
(2-hydroxy-4-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426616
1-(2-hydroxy-4-methylbenzoyl)piperidine-3-carboxamide
CID 43176610
[3-(dimethylamino)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 63091098
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
CID 81442594
[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 106839238

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone (CID 56912476) is (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(C3CCN(c4ncccn4)CC3)C2)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UOQYUZVQVLINQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-3-4-18(19(26)13-15)20(27)25-12-7-17(14-25)16-5-10-24(11-6-16)21-22-8-2-9-23-21/h2-4,8-9,13,16-17,26H,5-7,10-12,14H2,1H3.
What are the key properties of (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 366.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56912476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).