1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one

C15H20N4O2 — CID 90844213

IUPAC1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one
SMILESC/N=C/CC(=O)C1=NCC(C)C(C)c2ncnc(OC)c21
InChIInChI=1S/C15H20N4O2/c1-9-7-17-14(11(20)5-6-16-3)12-13(10(9)2)18-8-19-15(12)21-4/h6,8-10H,5,7H2,1-4H3/b16-6+
InChIKeyXGRIZBFXXLTMGT-OMCISZLKSA-N
MW288.35 g/mol
LogP1.69
Rot. Bonds4

About 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one

1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one (PubChem CID 90844213) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one
PubChem CID90844213
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one
SMILESC/N=C/CC(=O)C1=NCC(C)C(C)c2ncnc(OC)c21
InChIInChI=1S/C15H20N4O2/c1-9-7-17-14(11(20)5-6-16-3)12-13(10(9)2)18-8-19-15(12)21-4/h6,8-10H,5,7H2,1-4H3/b16-6+
InChIKeyXGRIZBFXXLTMGT-OMCISZLKSA-N
XLogP1.69
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

5-Tert-butyl-4-cyclobutyl-6-methoxypyrimidine
CID 156290033
5-Tert-butyl-4-cyclopropyl-6-methoxypyrimidine
CID 156675333
5-Tert-butyl-4-cyclopropyl-6-(trideuteriomethoxy)pyrimidine
CID 156675341
4-(5-Ethyl-2,6-dimethoxypyrimidin-4-yl)cyclohexan-1-one
CID 160332765
4-(5-Ethyl-6-methoxy-2-methylpyrimidin-4-yl)cyclohexan-1-one
CID 160764935
CID 163606420
CID 163606420
4-Methoxy-5,6-di(propan-2-yl)pyrimidine
CID 164840077
4-Cyclobutyl-6-methoxy-5-propan-2-ylpyrimidine
CID 168800060
4-Cyclopropyl-5-propan-2-yl-6-(trideuteriomethoxy)pyrimidine
CID 168800079
4-Cyclopropyl-6-methoxy-5-propan-2-ylpyrimidine
CID 168800113
Ethane;1-(4-methoxy-6-methylpyrimidin-5-yl)cyclopropane-1-carboxamide
CID 171833147
4-Cyclobutyl-5-ethyl-6-methoxypyrimidine;ethane
CID 172596784

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one?
The IUPAC name of 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one (CID 90844213) is 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one.
What is the SMILES notation for 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one?
The canonical SMILES for 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one is C/N=C/CC(=O)C1=NCC(C)C(C)c2ncnc(OC)c21.
What is the InChIKey of 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one?
The InChIKey is XGRIZBFXXLTMGT-OMCISZLKSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-9-7-17-14(11(20)5-6-16-3)12-13(10(9)2)18-8-19-15(12)21-4/h6,8-10H,5,7H2,1-4H3/b16-6+.
What are the key properties of 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one?
1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one has a molecular weight of 288.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-8,9-dimethyl-8,9-dihydro-7H-pyrimido[5,4-c]azepin-5-yl)-3-methyliminopropan-1-one is sourced from PubChem (CID 90844213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).