ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25FN2O3S — CID 19656299

IUPACethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(CSc2ccc(F)cc2)c(C)cc1C
InChIInChI=1S/C23H25FN2O3S/c1-5-29-22(27)20-15(4)25-23(28)26-21(20)19-11-16(13(2)10-14(19)3)12-30-18-8-6-17(24)7-9-18/h6-11,21H,5,12H2,1-4H3,(H2,25,26,28)
InChIKeyPALJCPJTCTYWBP-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.93
Rot. Bonds6

About ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 19656299) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID19656299
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Nameethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(CSc2ccc(F)cc2)c(C)cc1C
InChIInChI=1S/C23H25FN2O3S/c1-5-29-22(27)20-15(4)25-23(28)26-21(20)19-11-16(13(2)10-14(19)3)12-30-18-8-6-17(24)7-9-18/h6-11,21H,5,12H2,1-4H3,(H2,25,26,28)
InChIKeyPALJCPJTCTYWBP-UHFFFAOYSA-N
XLogP4.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 19656299) is ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cc(CSc2ccc(F)cc2)c(C)cc1C.
What is the InChIKey of ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PALJCPJTCTYWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-5-29-22(27)20-15(4)25-23(28)26-21(20)19-11-16(13(2)10-14(19)3)12-30-18-8-6-17(24)7-9-18/h6-11,21H,5,12H2,1-4H3,(H2,25,26,28).
What are the key properties of ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 19656299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).