1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

C18H24N6O2 — CID 56897811

IUPAC1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCCc1nc2c(c(NC3CC3)n1)CCN(C(=O)Cc1nonc1C)CC2
InChIInChI=1S/C18H24N6O2/c1-3-16-20-14-7-9-24(17(25)10-15-11(2)22-26-23-15)8-6-13(14)18(21-16)19-12-4-5-12/h12H,3-10H2,1-2H3,(H,19,20,21)
InChIKeySOCXGFLZOOOOFV-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.47
Rot. Bonds5

About 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (PubChem CID 56897811) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
PubChem CID56897811
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCCc1nc2c(c(NC3CC3)n1)CCN(C(=O)Cc1nonc1C)CC2
InChIInChI=1S/C18H24N6O2/c1-3-16-20-14-7-9-24(17(25)10-15-11(2)22-26-23-15)8-6-13(14)18(21-16)19-12-4-5-12/h12H,3-10H2,1-2H3,(H,19,20,21)
InChIKeySOCXGFLZOOOOFV-UHFFFAOYSA-N
XLogP1.47
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone with MolForge

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Related Compounds

2-(cyclopropylmethyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56898706
7-{[(2S)-1-acetylpyrrolidin-2-yl]carbonyl}-N-cyclopropyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56885287
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56906253
4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56918460
1-[2-Methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 50948274
N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
CID 50957900
1-{2-[2-ethyl-4-(isopropylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}pyrrolidin-2-one
CID 56884177
N'-[7-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N,N-dimethylethane-1,2-diamine
CID 56885438
N,N,2-trimethyl-4-{[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide
CID 56886285
N~4~-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56886836
N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56892905
N~4~-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(4-piperidinyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine dihydrochloride
CID 56893987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (CID 56897811) is 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is CCc1nc2c(c(NC3CC3)n1)CCN(C(=O)Cc1nonc1C)CC2.
What is the InChIKey of 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The InChIKey is SOCXGFLZOOOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-3-16-20-14-7-9-24(17(25)10-15-11(2)22-26-23-15)8-6-13(14)18(21-16)19-12-4-5-12/h12H,3-10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone has a molecular weight of 356.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 56897811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).