ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C24H25FN4O2S — CID 52946234

IUPACethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)NC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c1-4-31-23(30)20-15(2)26-24(32-3)27-22(20)19-14-29(18-8-6-5-7-9-18)28-21(19)16-10-12-17(25)13-11-16/h5-14,22,24,26-27H,4H2,1-3H3
InChIKeyRBWWSJPRZYDYSO-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.40
Rot. Bonds6

About ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (PubChem CID 52946234) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
PubChem CID52946234
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Nameethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)NC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN4O2S/c1-4-31-23(30)20-15(2)26-24(32-3)27-22(20)19-14-29(18-8-6-5-7-9-18)28-21(19)16-10-12-17(25)13-11-16/h5-14,22,24,26-27H,4H2,1-3H3
InChIKeyRBWWSJPRZYDYSO-UHFFFAOYSA-N
XLogP4.40
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate with MolForge

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Related Compounds

CID 2873275
CID 2873275
CID 2911123
CID 2911123
CID 2997714
CID 2997714
CID 3243136
CID 3243136
CID 2911344
CID 2911344
CID 5112931
CID 5112931
CID 2856808
CID 2856808
CID 3391411
CID 3391411
CID 2999225
CID 2999225
CID 988410
CID 988410
CID 988454
CID 988454
CID 2872915
CID 2872915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CID 52946234) is ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SC)NC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The InChIKey is RBWWSJPRZYDYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-4-31-23(30)20-15(2)26-24(32-3)27-22(20)19-14-29(18-8-6-5-7-9-18)28-21(19)16-10-12-17(25)13-11-16/h5-14,22,24,26-27H,4H2,1-3H3.
What are the key properties of ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-methylsulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 52946234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).