methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate

C12H8BrClN2O2 — CID 116862374

IUPACmethyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C12H8BrClN2O2/c1-18-12(17)9-6-10(14)16-11(15-9)7-3-2-4-8(13)5-7/h2-6H,1H3
InChIKeyKBJWNIOYFODJEB-UHFFFAOYSA-N
MW327.57 g/mol
LogP3.35
Rot. Bonds2

About methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate

methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate (PubChem CID 116862374) has the molecular formula C12H8BrClN2O2 and a molecular weight of 327.57 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
PubChem CID116862374
Molecular FormulaC12H8BrClN2O2
Molecular Weight327.57 g/mol
Exact Mass325.95
IUPAC Namemethyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C12H8BrClN2O2/c1-18-12(17)9-6-10(14)16-11(15-9)7-3-2-4-8(13)5-7/h2-6H,1H3
InChIKeyKBJWNIOYFODJEB-UHFFFAOYSA-N
XLogP3.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-4-chloro-6-methylpyrimidine
CID 43557486
methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
CID 116646647
methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82565527
methyl 2-(3-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686704
2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid
CID 116862454
methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
CID 45496305
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015
dimethyl 2-(3-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953612
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958
methyl 6-(3-bromophenyl)-2-ethylpyridine-3-carboxylate
CID 134280333
methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate
CID 170096344

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate (CID 116862374) is methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate is COC(=O)c1cc(Cl)nc(-c2cccc(Br)c2)n1.
What is the InChIKey of methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate?
The InChIKey is KBJWNIOYFODJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2/c1-18-12(17)9-6-10(14)16-11(15-9)7-3-2-4-8(13)5-7/h2-6H,1H3.
What are the key properties of methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate?
methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate has a molecular weight of 327.57 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 116862374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).