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

C12H19N3O2 — CID 3437388

IUPAC4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCOCCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C12H19N3O2/c1-2-17-8-6-10-9-5-3-4-7-13-11(9)15-12(16)14-10/h2-8H2,1H3,(H2,13,14,15,16)
InChIKeyMRZCTCTYHBWYTQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.10
Rot. Bonds4

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

4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3437388) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3437388
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCOCCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C12H19N3O2/c1-2-17-8-6-10-9-5-3-4-7-13-11(9)15-12(16)14-10/h2-8H2,1H3,(H2,13,14,15,16)
InChIKeyMRZCTCTYHBWYTQ-UHFFFAOYSA-N
XLogP1.10
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3437388) is 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CCOCCc1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is MRZCTCTYHBWYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-17-8-6-10-9-5-3-4-7-13-11(9)15-12(16)14-10/h2-8H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3437388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).