2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one

C21H29N5O — CID 136671333

IUPAC2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCC1CCCN(c2nc(C3CCN(Cc4cccnc4)CC3)cc(=O)[nH]2)C1
InChIInChI=1S/C21H29N5O/c1-16-4-3-9-26(14-16)21-23-19(12-20(27)24-21)18-6-10-25(11-7-18)15-17-5-2-8-22-13-17/h2,5,8,12-13,16,18H,3-4,6-7,9-11,14-15H2,1H3,(H,23,24,27)
InChIKeyYNAOFVRBXGGCHF-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.78
Rot. Bonds4

About 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one

2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136671333) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
PubChem CID136671333
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCC1CCCN(c2nc(C3CCN(Cc4cccnc4)CC3)cc(=O)[nH]2)C1
InChIInChI=1S/C21H29N5O/c1-16-4-3-9-26(14-16)21-23-19(12-20(27)24-21)18-6-10-25(11-7-18)15-17-5-2-8-22-13-17/h2,5,8,12-13,16,18H,3-4,6-7,9-11,14-15H2,1H3,(H,23,24,27)
InChIKeyYNAOFVRBXGGCHF-UHFFFAOYSA-N
XLogP2.78
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one (CID 136671333) is 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one is CC1CCCN(c2nc(C3CCN(Cc4cccnc4)CC3)cc(=O)[nH]2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is YNAOFVRBXGGCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16-4-3-9-26(14-16)21-23-19(12-20(27)24-21)18-6-10-25(11-7-18)15-17-5-2-8-22-13-17/h2,5,8,12-13,16,18H,3-4,6-7,9-11,14-15H2,1H3,(H,23,24,27).
What are the key properties of 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one?
2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 367.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136671333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).