2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C14H22N4O2 — CID 97404890

IUPAC2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCCOc1ncnc2c1CCN(C(=O)CN(C)C)CC2
InChIInChI=1S/C14H22N4O2/c1-4-20-14-11-5-7-18(13(19)9-17(2)3)8-6-12(11)15-10-16-14/h10H,4-9H2,1-3H3
InChIKeyHZUNBUCSZNFDGQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.36
Rot. Bonds4

About 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 97404890) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID97404890
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCCOc1ncnc2c1CCN(C(=O)CN(C)C)CC2
InChIInChI=1S/C14H22N4O2/c1-4-20-14-11-5-7-18(13(19)9-17(2)3)8-6-12(11)15-10-16-14/h10H,4-9H2,1-3H3
InChIKeyHZUNBUCSZNFDGQ-UHFFFAOYSA-N
XLogP0.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 97404890) is 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is CCOc1ncnc2c1CCN(C(=O)CN(C)C)CC2.
What is the InChIKey of 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is HZUNBUCSZNFDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-20-14-11-5-7-18(13(19)9-17(2)3)8-6-12(11)15-10-16-14/h10H,4-9H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 278.36 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 97404890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).