methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate

C13H11ClN2O3 — CID 82169044

IUPACmethyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-18-9-5-3-8(4-6-9)12-15-7-10(11(14)16-12)13(17)19-2/h3-7H,1-2H3
InChIKeySSGJCNKVBQKQQP-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate

methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 82169044) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
PubChem CID82169044
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Namemethyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC)cc2)nc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-18-9-5-3-8(4-6-9)12-15-7-10(11(14)16-12)13(17)19-2/h3-7H,1-2H3
InChIKeySSGJCNKVBQKQQP-UHFFFAOYSA-N
XLogP2.59
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
methyl 4-chloro-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169042
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 82170327
methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate
CID 100802255
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
N-[1-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 132657337
N,2-bis(4-methoxyphenyl)-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 53143638
methyl 4-(dimethylamino)-2-pyridin-4-ylpyrimidine-5-carboxylate
CID 116865102
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate (CID 82169044) is methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(-c2ccc(OC)cc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is SSGJCNKVBQKQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-18-9-5-3-8(4-6-9)12-15-7-10(11(14)16-12)13(17)19-2/h3-7H,1-2H3.
What are the key properties of methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate?
methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 278.70 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 82169044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).