(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C17H25N3O — CID 131684277

IUPAC(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1ncnc2c1CCN(C(=O)C1CCC(C)CC1)CC2
InChIInChI=1S/C17H25N3O/c1-12-3-5-14(6-4-12)17(21)20-9-7-15-13(2)18-11-19-16(15)8-10-20/h11-12,14H,3-10H2,1-2H3
InChIKeyWZFSZSVWBOMKBR-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.54
Rot. Bonds1

About (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 131684277) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID131684277
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1ncnc2c1CCN(C(=O)C1CCC(C)CC1)CC2
InChIInChI=1S/C17H25N3O/c1-12-3-5-14(6-4-12)17(21)20-9-7-15-13(2)18-11-19-16(15)8-10-20/h11-12,14H,3-10H2,1-2H3
InChIKeyWZFSZSVWBOMKBR-UHFFFAOYSA-N
XLogP2.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone with MolForge

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Related Compounds

2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131683785
1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone
CID 97404764
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
cyclopropyl-(3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
CID 110872601
(4-hydroxyimino-3-methylpiperidin-1-yl)-(4-methylcyclohexyl)methanone
CID 104930803
(4-methylcyclohexyl)-piperazin-1-ylmethanone
CID 22229215
[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 126888429
[4-(aminomethyl)piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 81468169
[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155867262
[(3S)-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 95138634
cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone
CID 56893346

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 131684277) is (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is Cc1ncnc2c1CCN(C(=O)C1CCC(C)CC1)CC2.
What is the InChIKey of (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is WZFSZSVWBOMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-3-5-14(6-4-12)17(21)20-9-7-15-13(2)18-11-19-16(15)8-10-20/h11-12,14H,3-10H2,1-2H3.
What are the key properties of (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 287.41 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl)-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 131684277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).