ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate

C24H25FN2O3S — CID 59767935

IUPACethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2OCc2ccccc2)nc(SC)nc1C(C)C
InChIInChI=1S/C24H25FN2O3S/c1-5-29-23(28)20-21(15(2)3)26-24(31-4)27-22(20)18-12-11-17(25)13-19(18)30-14-16-9-7-6-8-10-16/h6-13,15H,5,14H2,1-4H3
InChIKeyDCCKMVAOUNUBKN-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.88
Rot. Bonds8

About ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate

ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 59767935) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID59767935
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Nameethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2OCc2ccccc2)nc(SC)nc1C(C)C
InChIInChI=1S/C24H25FN2O3S/c1-5-29-23(28)20-21(15(2)3)26-24(31-4)27-22(20)18-12-11-17(25)13-19(18)30-14-16-9-7-6-8-10-16/h6-13,15H,5,14H2,1-4H3
InChIKeyDCCKMVAOUNUBKN-UHFFFAOYSA-N
XLogP5.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 59767935) is ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2OCc2ccccc2)nc(SC)nc1C(C)C.
What is the InChIKey of ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is DCCKMVAOUNUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-5-29-23(28)20-21(15(2)3)26-24(31-4)27-22(20)18-12-11-17(25)13-19(18)30-14-16-9-7-6-8-10-16/h6-13,15H,5,14H2,1-4H3.
What are the key properties of ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 59767935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).