4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one

C23H27N5O2 — CID 136735534

IUPAC4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESC=Cn1ncc(CN2CCC(c3cc(=O)[nH]c(-c4ccc(OC)cc4)n3)CC2)c1C
InChIInChI=1S/C23H27N5O2/c1-4-28-16(2)19(14-24-28)15-27-11-9-17(10-12-27)21-13-22(29)26-23(25-21)18-5-7-20(30-3)8-6-18/h4-8,13-14,17H,1,9-12,15H2,2-3H3,(H,25,26,29)
InChIKeyRGJPEAVSPBQZTN-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.43
Rot. Bonds6

About 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one

4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136735534) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136735534
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESC=Cn1ncc(CN2CCC(c3cc(=O)[nH]c(-c4ccc(OC)cc4)n3)CC2)c1C
InChIInChI=1S/C23H27N5O2/c1-4-28-16(2)19(14-24-28)15-27-11-9-17(10-12-27)21-13-22(29)26-23(25-21)18-5-7-20(30-3)8-6-18/h4-8,13-14,17H,1,9-12,15H2,2-3H3,(H,25,26,29)
InChIKeyRGJPEAVSPBQZTN-UHFFFAOYSA-N
XLogP3.43
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766163
[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 136766157
4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136797459
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136766161
4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136673456
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
2-pyridin-3-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797457
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760213
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
4-[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763705
4-cyclopropyl-2-[4-[[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135914872
4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765570

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one (CID 136735534) is 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one is C=Cn1ncc(CN2CCC(c3cc(=O)[nH]c(-c4ccc(OC)cc4)n3)CC2)c1C.
What is the InChIKey of 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is RGJPEAVSPBQZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-4-28-16(2)19(14-24-28)15-27-11-9-17(10-12-27)21-13-22(29)26-23(25-21)18-5-7-20(30-3)8-6-18/h4-8,13-14,17H,1,9-12,15H2,2-3H3,(H,25,26,29).
What are the key properties of 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 405.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136735534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).