4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C15H24N4O — CID 4044755

IUPAC4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(CCN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C15H24N4O/c20-15-17-13(7-11-19-9-4-1-5-10-19)12-6-2-3-8-16-14(12)18-15/h1-11H2,(H2,16,17,18,20)
InChIKeyFOPFWDRBARGBTP-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.55
Rot. Bonds3

About 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 4044755) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID4044755
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(CCN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C15H24N4O/c20-15-17-13(7-11-19-9-4-1-5-10-19)12-6-2-3-8-16-14(12)18-15/h1-11H2,(H2,16,17,18,20)
InChIKeyFOPFWDRBARGBTP-UHFFFAOYSA-N
XLogP1.55
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 4044755) is 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is O=c1nc2c(c(CCN3CCCCC3)[nH]1)CCCCN2.
What is the InChIKey of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is FOPFWDRBARGBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c20-15-17-13(7-11-19-9-4-1-5-10-19)12-6-2-3-8-16-14(12)18-15/h1-11H2,(H2,16,17,18,20).
What are the key properties of 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 276.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 4044755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).