ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate

C17H21FN2O2S — CID 123507320

IUPACethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)=NC(SC)N=C1C(C)C
InChIInChI=1S/C17H21FN2O2S/c1-5-22-16(21)13-14(10(2)3)19-17(23-4)20-15(13)11-6-8-12(18)9-7-11/h6-10,13,17H,5H2,1-4H3
InChIKeyADNLVKBYTOPWTG-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.55
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate (PubChem CID 123507320) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate
PubChem CID123507320
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)=NC(SC)N=C1C(C)C
InChIInChI=1S/C17H21FN2O2S/c1-5-22-16(21)13-14(10(2)3)19-17(23-4)20-15(13)11-6-8-12(18)9-7-11/h6-10,13,17H,5H2,1-4H3
InChIKeyADNLVKBYTOPWTG-UHFFFAOYSA-N
XLogP3.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate
CID 54290895
ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91459388
ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 10447754
ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 134391073
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 94194015
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
ethyl 8-(4-fluorophenyl)-4-methyl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035682
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 112778342
ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
CID 97158700
ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78458291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate (CID 123507320) is ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate is CCOC(=O)C1C(c2ccc(F)cc2)=NC(SC)N=C1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate?
The InChIKey is ADNLVKBYTOPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-5-22-16(21)13-14(10(2)3)19-17(23-4)20-15(13)11-6-8-12(18)9-7-11/h6-10,13,17H,5H2,1-4H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 123507320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).