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

C14H22N4O — CID 3960337

IUPAC4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(CN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C14H22N4O/c19-14-16-12(10-18-8-4-1-5-9-18)11-6-2-3-7-15-13(11)17-14/h1-10H2,(H2,15,16,17,19)
InChIKeyVDZOSMNBZKTTSI-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.50
Rot. Bonds2

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

4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3960337) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3960337
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(CN3CCCCC3)[nH]1)CCCCN2
InChIInChI=1S/C14H22N4O/c19-14-16-12(10-18-8-4-1-5-9-18)11-6-2-3-7-15-13(11)17-14/h1-10H2,(H2,15,16,17,19)
InChIKeyVDZOSMNBZKTTSI-UHFFFAOYSA-N
XLogP1.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(1-Methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3301323
4-(1-Methylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3304687
4-Ethyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3306550
4-(Piperidin-1-ylmethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3447840
4-(1-Ethylpiperidin-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3504390
4-Pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3570185
4-(1-Ethylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3692683
4-(1-Ethylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3896897
4-(1-Ethylpiperidin-3-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3972999
4-(1-Methylpiperidin-4-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4025000
4-(2-Piperidin-1-ylethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4044755
4-(2-Methylpropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4266445

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3960337) is 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is O=c1nc2c(c(CN3CCCCC3)[nH]1)CCCCN2.
What is the InChIKey of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is VDZOSMNBZKTTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c19-14-16-12(10-18-8-4-1-5-9-18)11-6-2-3-7-15-13(11)17-14/h1-10H2,(H2,15,16,17,19).
What are the key properties of 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 262.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-1-ylmethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3960337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).