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

C25H26N4O3 — CID 136765805

IUPAC4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESC#CCOc1ccc(CN2CCCC(c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OC
InChIInChI=1S/C25H26N4O3/c1-3-13-32-22-10-9-18(14-23(22)31-2)16-29-12-6-7-19(17-29)21-15-24(30)28-25(27-21)20-8-4-5-11-26-20/h1,4-5,8-11,14-15,19H,6-7,12-13,16-17H2,2H3,(H,27,28,30)
InChIKeyIHGGAKNBBOYGGY-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.23
Rot. Bonds7

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

4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136765805) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID136765805
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESC#CCOc1ccc(CN2CCCC(c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OC
InChIInChI=1S/C25H26N4O3/c1-3-13-32-22-10-9-18(14-23(22)31-2)16-29-12-6-7-19(17-29)21-15-24(30)28-25(27-21)20-8-4-5-11-26-20/h1,4-5,8-11,14-15,19H,6-7,12-13,16-17H2,2H3,(H,27,28,30)
InChIKeyIHGGAKNBBOYGGY-UHFFFAOYSA-N
XLogP3.23
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807
4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765779
4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673564
2-[2-methoxy-4-[[(3S)-3-(6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 136673512
4-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858527
4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765809
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765718
2-pyridin-2-yl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136765795
4-[1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858528
4-[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136735076
2-pyridin-2-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136765588
2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673596

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136765805) is 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is C#CCOc1ccc(CN2CCCC(c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1OC.
What is the InChIKey of 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is IHGGAKNBBOYGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-13-32-22-10-9-18(14-23(22)31-2)16-29-12-6-7-19(17-29)21-15-24(30)28-25(27-21)20-8-4-5-11-26-20/h1,4-5,8-11,14-15,19H,6-7,12-13,16-17H2,2H3,(H,27,28,30).
What are the key properties of 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 430.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).