ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C19H25FN2O2S — CID 25187364

IUPACethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2ccc(F)cc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C19H25FN2O2S/c1-4-6-7-12-25-19-21-13(3)16(18(23)24-5-2)17(22-19)14-8-10-15(20)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,21,22)
InChIKeyCXDSTOGDGKZFFF-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.59
Rot. Bonds7

About ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 25187364) has the molecular formula C19H25FN2O2S and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID25187364
Molecular FormulaC19H25FN2O2S
Molecular Weight364.49 g/mol
Exact Mass364.16
IUPAC Nameethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2ccc(F)cc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C19H25FN2O2S/c1-4-6-7-12-25-19-21-13(3)16(18(23)24-5-2)17(22-19)14-8-10-15(20)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,21,22)
InChIKeyCXDSTOGDGKZFFF-UHFFFAOYSA-N
XLogP4.59
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 2768116
ethyl 7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
2-((5-(Ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 657851
6-Methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one
CID 10044215
ethyl 2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244068
isopropyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244762
isobutyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3245615
Ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 5183677
Ethyl 6-methyl-4-(3-nitrophenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 14097252
Ethyl 6-methyl-4-(3-nitrophenyl)-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 14097253
Ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 14097255
ethyl 4-methyl-2-(methylamino)-6-phenyl-6H-1,3-thiazine-5-carboxylate
CID 135455119

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 25187364) is ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCCCCSC1=NC(c2ccc(F)cc2)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CXDSTOGDGKZFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2S/c1-4-6-7-12-25-19-21-13(3)16(18(23)24-5-2)17(22-19)14-8-10-15(20)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25187364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).