1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione

C25H27FN2O5S — CID 58218368

IUPAC1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione
SMILESCC[C@@H](CS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C25H27FN2O5S/c1-2-19(20-7-10-22(26)23(13-20)33-15-18-3-4-18)16-34(31,32)21-8-5-17(6-9-21)14-28-12-11-24(29)27-25(28)30/h5-13,18-19H,2-4,14-16H2,1H3,(H,27,29,30)/t19-/m0/s1
InChIKeyMCYUXOPVPZBNPJ-IBGZPJMESA-N
MW486.57 g/mol
LogP3.48
Rot. Bonds10

About 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione

1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione (PubChem CID 58218368) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione
PubChem CID58218368
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione
SMILESCC[C@@H](CS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C25H27FN2O5S/c1-2-19(20-7-10-22(26)23(13-20)33-15-18-3-4-18)16-34(31,32)21-8-5-17(6-9-21)14-28-12-11-24(29)27-25(28)30/h5-13,18-19H,2-4,14-16H2,1H3,(H,27,29,30)/t19-/m0/s1
InChIKeyMCYUXOPVPZBNPJ-IBGZPJMESA-N
XLogP3.48
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione (CID 58218368) is 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione is CC[C@@H](CS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is MCYUXOPVPZBNPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-2-19(20-7-10-22(26)23(13-20)33-15-18-3-4-18)16-34(31,32)21-8-5-17(6-9-21)14-28-12-11-24(29)27-25(28)30/h5-13,18-19H,2-4,14-16H2,1H3,(H,27,29,30)/t19-/m0/s1.
What are the key properties of 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione?
1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 486.57 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfonylphenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).