6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C16H26N6O — CID 118740615

IUPAC6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C16H26N6O/c1-3-18-15-13-9-22(12-5-4-7-17-8-6-12)14(23)10-21(2)16(13)20-11-19-15/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyZPGLKQXMIWVXEY-UHFFFAOYSA-N
MW318.43 g/mol
LogP0.83
Rot. Bonds3

About 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 118740615) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID118740615
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C16H26N6O/c1-3-18-15-13-9-22(12-5-4-7-17-8-6-12)14(23)10-21(2)16(13)20-11-19-15/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyZPGLKQXMIWVXEY-UHFFFAOYSA-N
XLogP0.83
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one with MolForge

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Related Compounds

4-(2,2-Dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740616
4-(Cyclobutylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740611
6-Cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740612
4-(Cyclopentylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740613
4-(Cyclobutylamino)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740614
6-(Azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789835
6-(Azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788334
4-(Cycloheptylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788344
4-(2,5-Dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788851
4-(4-Aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789329
6-(Azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789371
6-(Azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791104

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 118740615) is 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C.
What is the InChIKey of 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is ZPGLKQXMIWVXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-3-18-15-13-9-22(12-5-4-7-17-8-6-12)14(23)10-21(2)16(13)20-11-19-15/h11-12,17H,3-10H2,1-2H3,(H,18,19,20).
What are the key properties of 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 318.43 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 118740615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).