2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

C13H19N5O — CID 68686581

IUPAC2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESNc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2
InChIInChI=1S/C13H19N5O/c14-13-15-8-10-12(17-13)18(7-6-11(19)16-10)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,16,19)(H2,14,15,17)
InChIKeySNSPZRRUEQCIBB-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.54
Rot. Bonds1

About 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 68686581) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID68686581
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESNc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2
InChIInChI=1S/C13H19N5O/c14-13-15-8-10-12(17-13)18(7-6-11(19)16-10)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,16,19)(H2,14,15,17)
InChIKeySNSPZRRUEQCIBB-UHFFFAOYSA-N
XLogP1.54
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 68686581) is 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is Nc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2.
What is the InChIKey of 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is SNSPZRRUEQCIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c14-13-15-8-10-12(17-13)18(7-6-11(19)16-10)9-4-2-1-3-5-9/h8-9H,1-7H2,(H,16,19)(H2,14,15,17).
What are the key properties of 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 261.33 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 68686581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).