6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C17H26N6O — CID 118740612

IUPAC6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCC2)Cc2c(NC3CCNCC3)ncnc21
InChIInChI=1S/C17H26N6O/c1-22-10-15(24)23(13-3-2-4-13)9-14-16(19-11-20-17(14)22)21-12-5-7-18-8-6-12/h11-13,18H,2-10H2,1H3,(H,19,20,21)
InChIKeySBRRJCSLMGDUHK-UHFFFAOYSA-N
MW330.44 g/mol
LogP0.97
Rot. Bonds3

About 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 118740612) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID118740612
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCC2)Cc2c(NC3CCNCC3)ncnc21
InChIInChI=1S/C17H26N6O/c1-22-10-15(24)23(13-3-2-4-13)9-14-16(19-11-20-17(14)22)21-12-5-7-18-8-6-12/h11-13,18H,2-10H2,1H3,(H,19,20,21)
InChIKeySBRRJCSLMGDUHK-UHFFFAOYSA-N
XLogP0.97
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 118740612) is 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCC2)Cc2c(NC3CCNCC3)ncnc21.
What is the InChIKey of 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is SBRRJCSLMGDUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-22-10-15(24)23(13-3-2-4-13)9-14-16(19-11-20-17(14)22)21-12-5-7-18-8-6-12/h11-13,18H,2-10H2,1H3,(H,19,20,21).
What are the key properties of 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 330.44 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 118740612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).