1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one

C16H24N4O2 — CID 97404658

IUPAC1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCc1nc2c(c(NC3CC3)n1)CCN(C(=O)C(C)(C)O)CC2
InChIInChI=1S/C16H24N4O2/c1-10-17-13-7-9-20(15(21)16(2,3)22)8-6-12(13)14(18-10)19-11-4-5-11/h11,22H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyRFWPVLLETHKBBA-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.06
Rot. Bonds3

About 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 97404658) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID97404658
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCc1nc2c(c(NC3CC3)n1)CCN(C(=O)C(C)(C)O)CC2
InChIInChI=1S/C16H24N4O2/c1-10-17-13-7-9-20(15(21)16(2,3)22)8-6-12(13)14(18-10)19-11-4-5-11/h11,22H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyRFWPVLLETHKBBA-UHFFFAOYSA-N
XLogP1.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-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

1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 95144045
N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 50948693
cyclopentyl-[3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133472550
[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 56903896
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 56914385
1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70711655
3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133460892
cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 124991139
2-methyl-N-pyrrolidin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 83836753
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131684742
[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride
CID 154885057

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one (CID 97404658) is 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one is Cc1nc2c(c(NC3CC3)n1)CCN(C(=O)C(C)(C)O)CC2.
What is the InChIKey of 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is RFWPVLLETHKBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-10-17-13-7-9-20(15(21)16(2,3)22)8-6-12(13)14(18-10)19-11-4-5-11/h11,22H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one?
1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 97404658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).