4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C17H28N6O — CID 134788751

IUPAC4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c(NCC(C)(C)C)ncnc21
InChIInChI=1S/C17H28N6O/c1-17(2,3)10-19-15-13-8-23(12-5-6-18-7-12)14(24)9-22(4)16(13)21-11-20-15/h11-12,18H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyUSKVXUULKSLTOU-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.07
Rot. Bonds3

About 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788751) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788751
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c(NCC(C)(C)C)ncnc21
InChIInChI=1S/C17H28N6O/c1-17(2,3)10-19-15-13-8-23(12-5-6-18-7-12)14(24)9-22(4)16(13)21-11-20-15/h11-12,18H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyUSKVXUULKSLTOU-UHFFFAOYSA-N
XLogP1.07
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788751) is 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNC2)Cc2c(NCC(C)(C)C)ncnc21.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is USKVXUULKSLTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-17(2,3)10-19-15-13-8-23(12-5-6-18-7-12)14(24)9-22(4)16(13)21-11-20-15/h11-12,18H,5-10H2,1-4H3,(H,19,20,21).
What are the key properties of 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 332.45 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).