2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one

C24H29N5O — CID 136766167

IUPAC2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCc1cccc(-c2nc(C3CCN(Cc4cnc(C(C)C)nc4)CC3)cc(=O)[nH]2)c1
InChIInChI=1S/C24H29N5O/c1-16(2)23-25-13-18(14-26-23)15-29-9-7-19(8-10-29)21-12-22(30)28-24(27-21)20-6-4-5-17(3)11-20/h4-6,11-14,16,19H,7-10,15H2,1-3H3,(H,27,28,30)
InChIKeyOMGISXKFUADWSI-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.04
Rot. Bonds5

About 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one

2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136766167) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
PubChem CID136766167
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCc1cccc(-c2nc(C3CCN(Cc4cnc(C(C)C)nc4)CC3)cc(=O)[nH]2)c1
InChIInChI=1S/C24H29N5O/c1-16(2)23-25-13-18(14-26-23)15-29-9-7-19(8-10-29)21-12-22(30)28-24(27-21)20-6-4-5-17(3)11-20/h4-6,11-14,16,19H,7-10,15H2,1-3H3,(H,27,28,30)
InChIKeyOMGISXKFUADWSI-UHFFFAOYSA-N
XLogP4.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765581
2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766163
2-pyridin-3-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797457
4-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765574
2-piperidin-1-yl-4-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135963374
4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765570
4-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673471
4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136673441
1,3-dimethyl-5-[[4-(6-oxo-2-pyridin-2-yl-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]benzimidazol-2-one
CID 136764000
4-cyclopropyl-2-(3,5-dimethylphenyl)-1H-pyrimidin-6-one
CID 135975393
[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 136766157
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765591

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one (CID 136766167) is 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one is Cc1cccc(-c2nc(C3CCN(Cc4cnc(C(C)C)nc4)CC3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is OMGISXKFUADWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-16(2)23-25-13-18(14-26-23)15-29-9-7-19(8-10-29)21-12-22(30)28-24(27-21)20-6-4-5-17(3)11-20/h4-6,11-14,16,19H,7-10,15H2,1-3H3,(H,27,28,30).
What are the key properties of 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one?
2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 403.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).