methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate

C18H11ClF3N3O2 — CID 11326852

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(-c2ncc(F)cc2F)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H11ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7H,1-2H3
InChIKeyFTRDJXRCZLBLKO-UHFFFAOYSA-N
MW393.75 g/mol
LogP4.37
Rot. Bonds3

About methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 11326852) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate
PubChem CID11326852
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(-c2ncc(F)cc2F)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H11ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7H,1-2H3
InChIKeyFTRDJXRCZLBLKO-UHFFFAOYSA-N
XLogP4.37
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
US10323029, Generic formula 52786
CID 121264754
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258404
Methyl 4-benzyl-6-methyl-2-pyridin-2-ylpyrimidine-5-carboxylate
CID 137632273
5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl]methyl]-1,4-dihydro-, methyl ester, (4R)-
CID 509046
5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-, methyl ester, (4R)-
CID 509048
(4-Chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808232
Ethyl 4-[(4-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258416
Methyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132003
Methyl 4-[(4-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132054
Methyl 4-[(3-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132064
Methyl 4-[(4-chloro-3-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132066

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate (CID 11326852) is methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate is COC(=O)c1c(C)nc(-c2ncc(F)cc2F)nc1-c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is FTRDJXRCZLBLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7H,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 393.75 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 11326852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).