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

C19H30N6O — CID 134788641

IUPAC6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C19H30N6O/c1-24-12-17(26)25(15-7-4-9-20-10-8-15)11-16-18(21-13-22-19(16)24)23-14-5-2-3-6-14/h13-15,20H,2-12H2,1H3,(H,21,22,23)
InChIKeyAOKFJOYTNXCMMI-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.75
Rot. Bonds3

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

6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788641) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788641
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C19H30N6O/c1-24-12-17(26)25(15-7-4-9-20-10-8-15)11-16-18(21-13-22-19(16)24)23-14-5-2-3-6-14/h13-15,20H,2-12H2,1H3,(H,21,22,23)
InChIKeyAOKFJOYTNXCMMI-UHFFFAOYSA-N
XLogP1.75
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.75
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)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788641) is 6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNCC2)Cc2c(NC3CCCC3)ncnc21.
What is the InChIKey of 6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is AOKFJOYTNXCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-24-12-17(26)25(15-7-4-9-20-10-8-15)11-16-18(21-13-22-19(16)24)23-14-5-2-3-6-14/h13-15,20H,2-12H2,1H3,(H,21,22,23).
What are the key properties of 6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-4-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 358.49 g/mol, XLogP of 1.75, 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-(cyclopentylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).