6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid

C22H18FN3O5 — CID 59607821

IUPAC6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C22H18FN3O5/c23-16-3-1-2-15(9-16)14-6-4-13(5-7-14)8-17(10-20(27)28)26-21(29)18-11-19(22(30)31)25-12-24-18/h1-7,9,11-12,17H,8,10H2,(H,26,29)(H,27,28)(H,30,31)/t17-/m1/s1
InChIKeyCBMXWTNJTKQAJI-QGZVFWFLSA-N
MW423.40 g/mol
LogP2.80
Rot. Bonds8

About 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid

6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 59607821) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID59607821
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C22H18FN3O5/c23-16-3-1-2-15(9-16)14-6-4-13(5-7-14)8-17(10-20(27)28)26-21(29)18-11-19(22(30)31)25-12-24-18/h1-7,9,11-12,17H,8,10H2,(H,26,29)(H,27,28)(H,30,31)/t17-/m1/s1
InChIKeyCBMXWTNJTKQAJI-QGZVFWFLSA-N
XLogP2.80
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 59607821) is 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is O=C(O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is CBMXWTNJTKQAJI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18FN3O5/c23-16-3-1-2-15(9-16)14-6-4-13(5-7-14)8-17(10-20(27)28)26-21(29)18-11-19(22(30)31)25-12-24-18/h1-7,9,11-12,17H,8,10H2,(H,26,29)(H,27,28)(H,30,31)/t17-/m1/s1.
What are the key properties of 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 423.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59607821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).