4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C24H24N4O2 — CID 136673441

IUPAC4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESC#CCOc1cccc(CN2CCC(c3cc(=O)[nH]c(-c4ccncc4)n3)CC2)c1
InChIInChI=1S/C24H24N4O2/c1-2-14-30-21-5-3-4-18(15-21)17-28-12-8-19(9-13-28)22-16-23(29)27-24(26-22)20-6-10-25-11-7-20/h1,3-7,10-11,15-16,19H,8-9,12-14,17H2,(H,26,27,29)
InChIKeySDRQYCOKNZHXCK-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.22
Rot. Bonds6

About 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136673441) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID136673441
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESC#CCOc1cccc(CN2CCC(c3cc(=O)[nH]c(-c4ccncc4)n3)CC2)c1
InChIInChI=1S/C24H24N4O2/c1-2-14-30-21-5-3-4-18(15-21)17-28-12-8-19(9-13-28)22-16-23(29)27-24(26-22)20-6-10-25-11-7-20/h1,3-7,10-11,15-16,19H,8-9,12-14,17H2,(H,26,27,29)
InChIKeySDRQYCOKNZHXCK-UHFFFAOYSA-N
XLogP3.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136681421
4-[(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735250
4-[(3R)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850293
2-[di(ethyl)amino]-4-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one;uranium(2+)
CID 159853877
4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136816074
4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765581
2-pyridin-3-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797457
2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766163
2-methyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136715602
[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 136766157
4-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765574
4-[(2R)-1-benzylpiperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136682160

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 136673441) is 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is C#CCOc1cccc(CN2CCC(c3cc(=O)[nH]c(-c4ccncc4)n3)CC2)c1.
What is the InChIKey of 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is SDRQYCOKNZHXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-14-30-21-5-3-4-18(15-21)17-28-12-8-19(9-13-28)22-16-23(29)27-24(26-22)20-6-10-25-11-7-20/h1,3-7,10-11,15-16,19H,8-9,12-14,17H2,(H,26,27,29).
What are the key properties of 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 400.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136673441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).