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

C12H19N3O — CID 4986666

IUPAC4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C12H19N3O/c1-12(2,3)9-8-6-4-5-7-13-10(8)15-11(16)14-9/h4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyKQKITSWICSJSPA-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.82
Rot. Bonds

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

4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 4986666) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID4986666
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCC(C)(C)c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C12H19N3O/c1-12(2,3)9-8-6-4-5-7-13-10(8)15-11(16)14-9/h4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyKQKITSWICSJSPA-UHFFFAOYSA-N
XLogP1.82
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 4986666) is 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CC(C)(C)c1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is KQKITSWICSJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)9-8-6-4-5-7-13-10(8)15-11(16)14-9/h4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 4986666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).