methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate

C12H7Cl2FN2O2 — CID 79440276

IUPACmethyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(-c2cccc(F)c2)c(Cl)n1
InChIInChI=1S/C12H7Cl2FN2O2/c1-19-12(18)11-16-9(13)8(10(14)17-11)6-3-2-4-7(15)5-6/h2-5H,1H3
InChIKeyNEUNOBQHQUEKMO-UHFFFAOYSA-N
MW301.10 g/mol
LogP3.38
Rot. Bonds2

About methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate

methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate (PubChem CID 79440276) has the molecular formula C12H7Cl2FN2O2 and a molecular weight of 301.10 g/mol. Its IUPAC name is methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate
PubChem CID79440276
Molecular FormulaC12H7Cl2FN2O2
Molecular Weight301.10 g/mol
Exact Mass299.99
IUPAC Namemethyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(-c2cccc(F)c2)c(Cl)n1
InChIInChI=1S/C12H7Cl2FN2O2/c1-19-12(18)11-16-9(13)8(10(14)17-11)6-3-2-4-7(15)5-6/h2-5H,1H3
InChIKeyNEUNOBQHQUEKMO-UHFFFAOYSA-N
XLogP3.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dichloro-5-(3-fluorophenyl)-2-(1-methoxypropyl)pyrimidine
CID 116706640
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
methyl 4,6-dichloroquinazoline-2-carboxylate
CID 131622673
6-(3-fluorophenyl)-3-methoxycarbonylpyridine-2-carboxylic acid
CID 97181116
methyl 3-fluorobenzoate
CID 521184
methyl 4,6-dichloro-5-methylpyrimidine-2-carboxylate
CID 58937974
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
methyl 4-chloro-2-(3-fluorophenoxy)-1,3-thiazole-5-carboxylate
CID 54915221
4,6-dichloro-5-(3-fluorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidine
CID 79431922
methyl 6-cyano-5-fluoro-2-(3-fluorophenyl)pyridine-3-carboxylate
CID 66993018
methyl 6-[(3-fluorophenyl)carbamoyl]pyridine-2-carboxylate
CID 3926848

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate (CID 79440276) is methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate is COC(=O)c1nc(Cl)c(-c2cccc(F)c2)c(Cl)n1.
What is the InChIKey of methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate?
The InChIKey is NEUNOBQHQUEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2FN2O2/c1-19-12(18)11-16-9(13)8(10(14)17-11)6-3-2-4-7(15)5-6/h2-5H,1H3.
What are the key properties of methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate?
methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate has a molecular weight of 301.10 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 79440276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).