3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

C16H19ClN4O — CID 126940695

IUPAC3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(c3ccncc3Cl)CC2)c1=O
InChIInChI=1S/C16H19ClN4O/c1-12-8-19-11-21(16(12)22)10-13-3-6-20(7-4-13)15-2-5-18-9-14(15)17/h2,5,8-9,11,13H,3-4,6-7,10H2,1H3
InChIKeyAGARPADMAQCHGG-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.52
Rot. Bonds3

About 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940695) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940695
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(c3ccncc3Cl)CC2)c1=O
InChIInChI=1S/C16H19ClN4O/c1-12-8-19-11-21(16(12)22)10-13-3-6-20(7-4-13)15-2-5-18-9-14(15)17/h2,5,8-9,11,13H,3-4,6-7,10H2,1H3
InChIKeyAGARPADMAQCHGG-UHFFFAOYSA-N
XLogP2.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclobutylmethyl)-5-methylpyrimidin-4-one
CID 126857617
3-chloro-4-[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine
CID 155800170
3-[[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940763
3-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940770
5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940939
3-chloro-4-[4-(methoxymethyl)piperidin-1-yl]pyridine
CID 71977831
5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940921
5-methyl-3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940731
2-[1-(3-chloro-4-pyridinyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 133351756
3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940725
5-methyl-3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940641
3-[[1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940597

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940695) is 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is Cc1cncn(CC2CCN(c3ccncc3Cl)CC2)c1=O.
What is the InChIKey of 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is AGARPADMAQCHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-12-8-19-11-21(16(12)22)10-13-3-6-20(7-4-13)15-2-5-18-9-14(15)17/h2,5,8-9,11,13H,3-4,6-7,10H2,1H3.
What are the key properties of 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 318.81 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).