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

C17H16FN3O2S — CID 124562102

IUPACethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2cscn2)=N[C@@H]1c1ccccc1F
InChIInChI=1S/C17H16FN3O2S/c1-3-23-17(22)14-10(2)20-16(13-8-24-9-19-13)21-15(14)11-6-4-5-7-12(11)18/h4-9,15H,3H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyRSZHZVDAGUXZML-OAHLLOKOSA-N
MW345.40 g/mol
LogP3.21
Rot. Bonds4

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

ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 124562102) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID124562102
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Nameethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2cscn2)=N[C@@H]1c1ccccc1F
InChIInChI=1S/C17H16FN3O2S/c1-3-23-17(22)14-10(2)20-16(13-8-24-9-19-13)21-15(14)11-6-4-5-7-12(11)18/h4-9,15H,3H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyRSZHZVDAGUXZML-OAHLLOKOSA-N
XLogP3.21
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
ethyl 2-(3-fluoro-2-pyridinyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 20626182
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 66769474
ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-(methoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084852
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139034625
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-oxazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141253640
CID 159277065
CID 159277065
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 124562102) is ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2cscn2)=N[C@@H]1c1ccccc1F.
What is the InChIKey of ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is RSZHZVDAGUXZML-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-3-23-17(22)14-10(2)20-16(13-8-24-9-19-13)21-15(14)11-6-4-5-7-12(11)18/h4-9,15H,3H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 124562102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).