2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

C13H19N5O — CID 68683478

IUPAC2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(C2CCCC2)c2nc(N)ncc21
InChIInChI=1S/C13H19N5O/c1-17-10-8-15-13(14)16-12(10)18(7-6-11(17)19)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyCUWVJUFPDWPATH-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.17
Rot. Bonds1

About 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 68683478) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID68683478
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(C2CCCC2)c2nc(N)ncc21
InChIInChI=1S/C13H19N5O/c1-17-10-8-15-13(14)16-12(10)18(7-6-11(17)19)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyCUWVJUFPDWPATH-UHFFFAOYSA-N
XLogP1.17
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (CID 68683478) is 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)CCN(C2CCCC2)c2nc(N)ncc21.
What is the InChIKey of 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is CUWVJUFPDWPATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-17-10-8-15-13(14)16-12(10)18(7-6-11(17)19)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 261.33 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-cyclopentyl-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 68683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).