methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C16H13ClFN3O2S — CID 129395930

IUPACmethyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2cnc(Cl)s2)=N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3O2S/c1-8-12(15(22)23-2)13(9-3-5-10(18)6-4-9)21-14(20-8)11-7-19-16(17)24-11/h3-7,13H,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyCHAMCOXOKVFZLQ-CYBMUJFWSA-N
MW365.82 g/mol
LogP3.47
Rot. Bonds3

About methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 129395930) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID129395930
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC Namemethyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2cnc(Cl)s2)=N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN3O2S/c1-8-12(15(22)23-2)13(9-3-5-10(18)6-4-9)21-14(20-8)11-7-19-16(17)24-11/h3-7,13H,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyCHAMCOXOKVFZLQ-CYBMUJFWSA-N
XLogP3.47
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 124561522
2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 123965140
methyl 4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 13276669
methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 20626213
methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
CID 118287392
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118409684
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
dimethyl 4-(4-fluorophenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 3618620
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
1-[4-(4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone
CID 71022665
methyl 2,6-dimethyl-4-[6-(4-methylphenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
CID 67851168

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 129395930) is methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(c2cnc(Cl)s2)=N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CHAMCOXOKVFZLQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c1-8-12(15(22)23-2)13(9-3-5-10(18)6-4-9)21-14(20-8)11-7-19-16(17)24-11/h3-7,13H,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129395930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).