4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid

C31H26F2N4O5S — CID 513434

IUPAC4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C23H15F2NO2.C8H11N3O3S/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h2-12H,1H3,(H,27,28);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1
InChIKeyRDNCFVBJTATIGS-HLISZSCWSA-N
MW604.64 g/mol
LogP5.26
Rot. Bonds5

About 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid (PubChem CID 513434) has the molecular formula C31H26F2N4O5S and a molecular weight of 604.64 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
PubChem CID513434
Molecular FormulaC31H26F2N4O5S
Molecular Weight604.64 g/mol
Exact Mass604.16
IUPAC Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C23H15F2NO2.C8H11N3O3S/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h2-12H,1H3,(H,27,28);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1
InChIKeyRDNCFVBJTATIGS-HLISZSCWSA-N
XLogP5.26
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid?
The IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid (CID 513434) is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid is Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid?
The InChIKey is RDNCFVBJTATIGS-HLISZSCWSA-N. The full InChI is InChI=1S/C23H15F2NO2.C8H11N3O3S/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h2-12H,1H3,(H,27,28);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid?
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid has a molecular weight of 604.64 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 513434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).