1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C23H31FN2O6S — CID 58218331

IUPAC1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H31FN2O6S/c1-16(2)19(18-6-7-20(24)21(12-18)32-13-17-4-5-17)14-33(29,30)11-3-10-31-15-26-9-8-22(27)25-23(26)28/h6-9,12,16-17,19H,3-5,10-11,13-15H2,1-2H3,(H,25,27,28)/t19-/m0/s1
InChIKeyODGMQBPMJNRNMZ-IBGZPJMESA-N
MW482.57 g/mol
LogP2.68
Rot. Bonds13

About 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218331) has the molecular formula C23H31FN2O6S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218331
Molecular FormulaC23H31FN2O6S
Molecular Weight482.57 g/mol
Exact Mass482.19
IUPAC Name1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H31FN2O6S/c1-16(2)19(18-6-7-20(24)21(12-18)32-13-17-4-5-17)14-33(29,30)11-3-10-31-15-26-9-8-22(27)25-23(26)28/h6-9,12,16-17,19H,3-5,10-11,13-15H2,1-2H3,(H,25,27,28)/t19-/m0/s1
InChIKeyODGMQBPMJNRNMZ-IBGZPJMESA-N
XLogP2.68
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218331) is 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is CC(C)[C@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is ODGMQBPMJNRNMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31FN2O6S/c1-16(2)19(18-6-7-20(24)21(12-18)32-13-17-4-5-17)14-33(29,30)11-3-10-31-15-26-9-8-22(27)25-23(26)28/h6-9,12,16-17,19H,3-5,10-11,13-15H2,1-2H3,(H,25,27,28)/t19-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 482.57 g/mol, XLogP of 2.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).