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

C18H17ClFN3O2S — CID 139036011

IUPACethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFN3O2S/c1-4-25-18(24)14-10(3)22-16(17-21-9(2)8-26-17)23-15(14)12-6-5-11(20)7-13(12)19/h5-8,15H,4H2,1-3H3,(H,22,23)
InChIKeyVNQKKRRPDNVDCN-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.17
Rot. Bonds4

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

ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139036011) has the molecular formula C18H17ClFN3O2S and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139036011
Molecular FormulaC18H17ClFN3O2S
Molecular Weight393.87 g/mol
Exact Mass393.07
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFN3O2S/c1-4-25-18(24)14-10(3)22-16(17-21-9(2)8-26-17)23-15(14)12-6-5-11(20)7-13(12)19/h5-8,15H,4H2,1-3H3,(H,22,23)
InChIKeyVNQKKRRPDNVDCN-UHFFFAOYSA-N
XLogP4.17
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354108
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
ethyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-[4-(1-ethoxy-1-oxobutan-2-yl)-1,3-thiazol-2-yl]-1,4-dihydropyrimidine-5-carboxylate
CID 141354143
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756470
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986
1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 90003216
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
CID 164928895
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141393746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 139036011) is ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VNQKKRRPDNVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S/c1-4-25-18(24)14-10(3)22-16(17-21-9(2)8-26-17)23-15(14)12-6-5-11(20)7-13(12)19/h5-8,15H,4H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139036011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).