6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C19H32N6O — CID 134791104

IUPAC6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCC(C)CNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H32N6O/c1-4-14(2)10-21-18-16-11-25(15-6-5-8-20-9-7-15)17(26)12-24(3)19(16)23-13-22-18/h13-15,20H,4-12H2,1-3H3,(H,21,22,23)
InChIKeyQJYLDZAGTCOPEU-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.86
Rot. Bonds5

About 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134791104) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134791104
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCCC(C)CNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H32N6O/c1-4-14(2)10-21-18-16-11-25(15-6-5-8-20-9-7-15)17(26)12-24(3)19(16)23-13-22-18/h13-15,20H,4-12H2,1-3H3,(H,21,22,23)
InChIKeyQJYLDZAGTCOPEU-UHFFFAOYSA-N
XLogP1.86
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134791104) is 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CCC(C)CNc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C.
What is the InChIKey of 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is QJYLDZAGTCOPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-4-14(2)10-21-18-16-11-25(15-6-5-8-20-9-7-15)17(26)12-24(3)19(16)23-13-22-18/h13-15,20H,4-12H2,1-3H3,(H,21,22,23).
What are the key properties of 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 360.51 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134791104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).