3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one

C13H10ClN5O — CID 80664135

IUPAC3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(Cl)nc(Cn2nnc3ccccc3c2=O)n1
InChIInChI=1S/C13H10ClN5O/c1-8-6-11(14)16-12(15-8)7-19-13(20)9-4-2-3-5-10(9)17-18-19/h2-6H,7H2,1H3
InChIKeyNWCVBNDSNVMEPH-UHFFFAOYSA-N
MW287.71 g/mol
LogP1.59
Rot. Bonds2

About 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one

3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 80664135) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID80664135
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(Cl)nc(Cn2nnc3ccccc3c2=O)n1
InChIInChI=1S/C13H10ClN5O/c1-8-6-11(14)16-12(15-8)7-19-13(20)9-4-2-3-5-10(9)17-18-19/h2-6H,7H2,1H3
InChIKeyNWCVBNDSNVMEPH-UHFFFAOYSA-N
XLogP1.59
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 80663299
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[(5-amino-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 43589262
3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 48923577
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
CID 43421964
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one (CID 80664135) is 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one is Cc1cc(Cl)nc(Cn2nnc3ccccc3c2=O)n1.
What is the InChIKey of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is NWCVBNDSNVMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c1-8-6-11(14)16-12(15-8)7-19-13(20)9-4-2-3-5-10(9)17-18-19/h2-6H,7H2,1H3.
What are the key properties of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one?
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 287.71 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 80664135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).