8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C20H15ClN4O — CID 22317487

IUPAC8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4ccc(Cl)cc4NC(=O)C3)c2)ncn1
InChIInChI=1S/C20H15ClN4O/c1-12-7-17(23-11-22-12)13-3-2-4-14(8-13)18-10-20(26)25-19-9-15(21)5-6-16(19)24-18/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeySQUQOYFAOJHHCC-UHFFFAOYSA-N
MW362.82 g/mol
LogP4.57
Rot. Bonds2

About 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317487) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317487
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(-c2cccc(C3=Nc4ccc(Cl)cc4NC(=O)C3)c2)ncn1
InChIInChI=1S/C20H15ClN4O/c1-12-7-17(23-11-22-12)13-3-2-4-14(8-13)18-10-20(26)25-19-9-15(21)5-6-16(19)24-18/h2-9,11H,10H2,1H3,(H,25,26)
InChIKeySQUQOYFAOJHHCC-UHFFFAOYSA-N
XLogP4.57
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317487) is 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc(-c2cccc(C3=Nc4ccc(Cl)cc4NC(=O)C3)c2)ncn1.
What is the InChIKey of 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is SQUQOYFAOJHHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c1-12-7-17(23-11-22-12)13-3-2-4-14(8-13)18-10-20(26)25-19-9-15(21)5-6-16(19)24-18/h2-9,11H,10H2,1H3,(H,25,26).
What are the key properties of 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 362.82 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).