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

C13H11ClN4O — CID 58153911

IUPAC2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESO=C1CCN(c2ccccc2)c2nc(Cl)ncc2N1
InChIInChI=1S/C13H11ClN4O/c14-13-15-8-10-12(17-13)18(7-6-11(19)16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,19)
InChIKeySXIGGRXSMJJARA-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.61
Rot. Bonds1

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

2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 58153911) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID58153911
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESO=C1CCN(c2ccccc2)c2nc(Cl)ncc2N1
InChIInChI=1S/C13H11ClN4O/c14-13-15-8-10-12(17-13)18(7-6-11(19)16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,19)
InChIKeySXIGGRXSMJJARA-UHFFFAOYSA-N
XLogP2.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 58153911) is 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is O=C1CCN(c2ccccc2)c2nc(Cl)ncc2N1.
What is the InChIKey of 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is SXIGGRXSMJJARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-13-15-8-10-12(17-13)18(7-6-11(19)16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,19).
What are the key properties of 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 274.71 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 58153911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).