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

C20H19ClFN3O2S — CID 147794403

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CC(C)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3O2S/c1-10-7-11(8-10)16-15(20(26)27-2)17(13-4-3-12(22)9-14(13)21)25-18(24-16)19-23-5-6-28-19/h3-6,9-11,17H,7-8H2,1-2H3,(H,24,25)
InChIKeyHKGRZGHSSBAQPT-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.50
Rot. Bonds4

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

methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 147794403) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID147794403
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CC(C)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C20H19ClFN3O2S/c1-10-7-11(8-10)16-15(20(26)27-2)17(13-4-3-12(22)9-14(13)21)25-18(24-16)19-23-5-6-28-19/h3-6,9-11,17H,7-8H2,1-2H3,(H,24,25)
InChIKeyHKGRZGHSSBAQPT-UHFFFAOYSA-N
XLogP4.50
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591222
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(1-methoxycarbonylcyclopropanecarbonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371633
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(methylsulfonimidoyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371668
methyl 2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylate
CID 146344307
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(3,3-dimethylcyclobutyl)sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146643230
methyl 4-(2-chloro-4-fluorophenyl)-6-(1-propylsulfonylpyrrolidin-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591362
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591040
4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid
CID 137394022
2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid
CID 166016386
4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146591238
methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
CID 137371655

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 147794403) is methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CC(C)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HKGRZGHSSBAQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-10-7-11(8-10)16-15(20(26)27-2)17(13-4-3-12(22)9-14(13)21)25-18(24-16)19-23-5-6-28-19/h3-6,9-11,17H,7-8H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 147794403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).