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

C11H17N3O — CID 4266623

IUPAC4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCC(C)c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C11H17N3O/c1-7(2)9-8-5-3-4-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyIUEQGFQXABZDHH-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.64
Rot. Bonds1

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

4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 4266623) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID4266623
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCC(C)c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C11H17N3O/c1-7(2)9-8-5-3-4-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyIUEQGFQXABZDHH-UHFFFAOYSA-N
XLogP1.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 4266623) is 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CC(C)c1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is IUEQGFQXABZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-7(2)9-8-5-3-4-6-12-10(8)14-11(15)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 207.28 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 4266623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).