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

C21H21ClFN3O3S — CID 137393973

IUPACmethyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCC(O)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C21H21ClFN3O3S/c1-29-21(28)15-17(11-5-7-12(27)8-6-11)25-19(20-24-9-10-30-20)26-18(15)13-3-2-4-14(23)16(13)22/h2-4,9-12,18,27H,5-8H2,1H3,(H,25,26)
InChIKeyHOPPIRRZYDFFRJ-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.00
Rot. Bonds4

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

methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137393973) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID137393973
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Namemethyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCC(O)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C21H21ClFN3O3S/c1-29-21(28)15-17(11-5-7-12(27)8-6-11)25-19(20-24-9-10-30-20)26-18(15)13-3-2-4-14(23)16(13)22/h2-4,9-12,18,27H,5-8H2,1H3,(H,25,26)
InChIKeyHOPPIRRZYDFFRJ-UHFFFAOYSA-N
XLogP4.00
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid
CID 137393815
2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
CID 146344329
2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-2-methyl-3H-1,3-oxazole-4-carboxylic acid
CID 146344318
2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
CID 146344516
methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137372201
1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid
CID 146344128
2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
CID 146344197
methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137394383
methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371709
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-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403
4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid
CID 146591170

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137393973) is methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCC(O)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl.
What is the InChIKey of methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HOPPIRRZYDFFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c1-29-21(28)15-17(11-5-7-12(27)8-6-11)25-19(20-24-9-10-30-20)26-18(15)13-3-2-4-14(23)16(13)22/h2-4,9-12,18,27H,5-8H2,1H3,(H,25,26).
What are the key properties of methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 449.94 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137393973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).