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

C15H24N4O2 — CID 97413479

IUPAC1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCc2nc(C)nc(N(C)C)c2CC1
InChIInChI=1S/C15H24N4O2/c1-5-21-10-14(20)19-8-6-12-13(7-9-19)16-11(2)17-15(12)18(3)4/h5-10H2,1-4H3
InChIKeyCCGWUZKPBXNHOJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.81
Rot. Bonds4

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

1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone (PubChem CID 97413479) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone
PubChem CID97413479
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCc2nc(C)nc(N(C)C)c2CC1
InChIInChI=1S/C15H24N4O2/c1-5-21-10-14(20)19-8-6-12-13(7-9-19)16-11(2)17-15(12)18(3)4/h5-10H2,1-4H3
InChIKeyCCGWUZKPBXNHOJ-UHFFFAOYSA-N
XLogP0.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one
CID 42788543
1-[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
CID 56884983
[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
CID 131650933
1-[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
CID 56880587
(2R)-1-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-ethylhexan-1-one
CID 7256747
N-[(2R)-1-[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 95477022
(4-chlorophenyl)-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 4273923
(3,5-dichlorophenyl)-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7362629
(4-tert-butylphenyl)-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7283355
1-[3-[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 56869932
N-benzyl-4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7288433
[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-phenylphenyl)methanone
CID 7271526

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone (CID 97413479) is 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone is CCOCC(=O)N1CCc2nc(C)nc(N(C)C)c2CC1.
What is the InChIKey of 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone?
The InChIKey is CCGWUZKPBXNHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-5-21-10-14(20)19-8-6-12-13(7-9-19)16-11(2)17-15(12)18(3)4/h5-10H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone?
1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone has a molecular weight of 292.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-ethoxyethanone is sourced from PubChem (CID 97413479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).