4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C13H21N3O — CID 3570185

IUPAC4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCC(CC)c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C13H21N3O/c1-3-9(4-2)11-10-7-5-6-8-14-12(10)16-13(17)15-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyGXOFVXOYXCYITB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.42
Rot. Bonds3

About 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3570185) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3570185
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCC(CC)c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C13H21N3O/c1-3-9(4-2)11-10-7-5-6-8-14-12(10)16-13(17)15-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyGXOFVXOYXCYITB-UHFFFAOYSA-N
XLogP2.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3570185) is 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CCC(CC)c1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is GXOFVXOYXCYITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-9(4-2)11-10-7-5-6-8-14-12(10)16-13(17)15-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3570185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).