6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C17H27N5O — CID 134792611

IUPAC6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCC2)Cc2c(NCC(C)(C)C)ncnc21
InChIInChI=1S/C17H27N5O/c1-17(2,3)10-18-15-13-8-22(12-6-5-7-12)14(23)9-21(4)16(13)20-11-19-15/h11-12H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyLIYQUVZAYPFCQJ-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.27
Rot. Bonds3

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

6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134792611) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134792611
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCC2)Cc2c(NCC(C)(C)C)ncnc21
InChIInChI=1S/C17H27N5O/c1-17(2,3)10-18-15-13-8-22(12-6-5-7-12)14(23)9-21(4)16(13)20-11-19-15/h11-12H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyLIYQUVZAYPFCQJ-UHFFFAOYSA-N
XLogP2.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134792611) is 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCC2)Cc2c(NCC(C)(C)C)ncnc21.
What is the InChIKey of 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is LIYQUVZAYPFCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-17(2,3)10-18-15-13-8-22(12-6-5-7-12)14(23)9-21(4)16(13)20-11-19-15/h11-12H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 317.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-4-(2,2-dimethylpropylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134792611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).