methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate

C14H13ClN2O4 — CID 67256583

IUPACmethyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnc(OC)nc2OC)c(Cl)c1
InChIInChI=1S/C14H13ClN2O4/c1-19-12-10(7-16-14(17-12)21-3)9-5-4-8(6-11(9)15)13(18)20-2/h4-7H,1-3H3
InChIKeyYLMAKNSGNGEFMM-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.60
Rot. Bonds4

About methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate

methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate (PubChem CID 67256583) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate
PubChem CID67256583
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Namemethyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnc(OC)nc2OC)c(Cl)c1
InChIInChI=1S/C14H13ClN2O4/c1-19-12-10(7-16-14(17-12)21-3)9-5-4-8(6-11(9)15)13(18)20-2/h4-7H,1-3H3
InChIKeyYLMAKNSGNGEFMM-UHFFFAOYSA-N
XLogP2.60
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(5-bromo-4-methoxypyrimidin-2-yl)oxybenzoate
CID 106999530
(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone
CID 102421117
5-(2,4-dimethoxyphenyl)-2,4-dimethoxypyrimidine
CID 141069506
methyl 4-chloro-1-(2-chloro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961988
methyl 6-chloro-7-methoxy-1,8-naphthyridine-3-carboxylate
CID 142496373
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
(5-chloro-2-methoxypyrimidin-4-yl) hydrogen carbonate
CID 67791743
methyl 6-(2,4-dimethoxypyrimidin-5-yl)-4-pyrrolidin-1-ylpyridazine-3-carboxylate
CID 163274123
3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
CID 80757990
methyl 2-chloro-4-methoxyquinazoline-7-carboxylate
CID 168967688
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate?
The IUPAC name of methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate (CID 67256583) is methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate is COC(=O)c1ccc(-c2cnc(OC)nc2OC)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate?
The InChIKey is YLMAKNSGNGEFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-19-12-10(7-16-14(17-12)21-3)9-5-4-8(6-11(9)15)13(18)20-2/h4-7H,1-3H3.
What are the key properties of methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate?
methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate has a molecular weight of 308.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate is sourced from PubChem (CID 67256583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).