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

C22H19N3O5 — CID 59607908

IUPAC6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C22H19N3O5/c26-20(27)11-17(25-21(28)18-12-19(22(29)30)24-13-23-18)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12-13,17H,10-11H2,(H,25,28)(H,26,27)(H,29,30)/t17-/m1/s1
InChIKeySIQHPMRIUBOUCK-QGZVFWFLSA-N
MW405.41 g/mol
LogP2.66
Rot. Bonds8

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

6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 59607908) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID59607908
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C22H19N3O5/c26-20(27)11-17(25-21(28)18-12-19(22(29)30)24-13-23-18)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12-13,17H,10-11H2,(H,25,28)(H,26,27)(H,29,30)/t17-/m1/s1
InChIKeySIQHPMRIUBOUCK-QGZVFWFLSA-N
XLogP2.66
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.66
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-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 59607908) is 6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is SIQHPMRIUBOUCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19N3O5/c26-20(27)11-17(25-21(28)18-12-19(22(29)30)24-13-23-18)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12-13,17H,10-11H2,(H,25,28)(H,26,27)(H,29,30)/t17-/m1/s1.
What are the key properties of 6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 2.66, 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-phenylphenyl)propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59607908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).