(4,6-dimethylpyrimidin-2-yl) benzoate

C13H12N2O2 — CID 835169

IUPAC(4,6-dimethylpyrimidin-2-yl) benzoate
SMILESCc1cc(C)nc(OC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O2/c1-9-8-10(2)15-13(14-9)17-12(16)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyKVPQGLCJLRRVQS-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.31
Rot. Bonds2

About (4,6-dimethylpyrimidin-2-yl) benzoate

(4,6-dimethylpyrimidin-2-yl) benzoate (PubChem CID 835169) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl) benzoate.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl) benzoate
PubChem CID835169
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(4,6-dimethylpyrimidin-2-yl) benzoate
SMILESCc1cc(C)nc(OC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O2/c1-9-8-10(2)15-13(14-9)17-12(16)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyKVPQGLCJLRRVQS-UHFFFAOYSA-N
XLogP2.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4,6-dimethylpyrimidin-2-yl)amino] benzoate
CID 14045751
(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride
CID 44889572
methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate
CID 54767874
(3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate
CID 21231826
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
(2-methoxy-6-methylpyrimidin-4-yl) 4-methoxybenzoate
CID 10061884
chloro acetate;chloro benzoate
CID 68991315
benzoic acid;4-chloro-6-methylpyrimidin-2-amine
CID 139144561
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(5-phenyl-1,2,4-thiadiazol-3-yl) benzoate
CID 56687986
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-2-yl) benzoate?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl) benzoate (CID 835169) is (4,6-dimethylpyrimidin-2-yl) benzoate.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl) benzoate?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl) benzoate is Cc1cc(C)nc(OC(=O)c2ccccc2)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl) benzoate?
The InChIKey is KVPQGLCJLRRVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-8-10(2)15-13(14-9)17-12(16)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl) benzoate?
(4,6-dimethylpyrimidin-2-yl) benzoate has a molecular weight of 228.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl) benzoate is sourced from PubChem (CID 835169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).