2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one

C13H12N4O — CID 140561957

IUPAC2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESO=C1CCNc2nc(-c3ccccc3)ncc2N1
InChIInChI=1S/C13H12N4O/c18-11-6-7-14-13-10(16-11)8-15-12(17-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,18)(H,14,15,17)
InChIKeyPKBKFJQHMGZWEQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.90
Rot. Bonds1

About 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one

2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 140561957) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID140561957
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESO=C1CCNc2nc(-c3ccccc3)ncc2N1
InChIInChI=1S/C13H12N4O/c18-11-6-7-14-13-10(16-11)8-15-12(17-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,18)(H,14,15,17)
InChIKeyPKBKFJQHMGZWEQ-UHFFFAOYSA-N
XLogP1.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
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4-(1H-imidazol-5-yl)-2-phenylpyrimidine
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one (CID 140561957) is 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one is O=C1CCNc2nc(-c3ccccc3)ncc2N1.
What is the InChIKey of 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is PKBKFJQHMGZWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c18-11-6-7-14-13-10(16-11)8-15-12(17-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,18)(H,14,15,17).
What are the key properties of 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one?
2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 240.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 140561957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).