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

C19H30N6O — CID 134789149

IUPAC6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1CCCN1c1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H30N6O/c1-14-5-4-10-24(14)19-16-11-25(15-6-3-8-20-9-7-15)17(26)12-23(2)18(16)21-13-22-19/h13-15,20H,3-12H2,1-2H3
InChIKeyPRFGUEFRFSVJOA-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.39
Rot. Bonds2

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

6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789149) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789149
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1CCCN1c1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C19H30N6O/c1-14-5-4-10-24(14)19-16-11-25(15-6-3-8-20-9-7-15)17(26)12-23(2)18(16)21-13-22-19/h13-15,20H,3-12H2,1-2H3
InChIKeyPRFGUEFRFSVJOA-UHFFFAOYSA-N
XLogP1.39
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
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-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789149) is 6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-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-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC1CCCN1c1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C.
What is the InChIKey of 6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is PRFGUEFRFSVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-14-5-4-10-24(14)19-16-11-25(15-6-3-8-20-9-7-15)17(26)12-23(2)18(16)21-13-22-19/h13-15,20H,3-12H2,1-2H3.
What are the key properties of 6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-9-methyl-4-(2-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 358.49 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 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-methylpyrrolidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).