4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid

C24H16N6O4 — CID 68569255

IUPAC4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1/N=C/C=N/c1nc(-c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C24H16N6O4/c31-23(32)17-13-27-19(15-7-3-1-4-8-15)29-21(17)25-11-12-26-22-18(24(33)34)14-28-20(30-22)16-9-5-2-6-10-16/h1-14H,(H,31,32)(H,33,34)/b25-11+,26-12+
InChIKeyBRGHVEHKGJCBGD-KOZSXFMUSA-N
MW452.43 g/mol
LogP4.10
Rot. Bonds7

About 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid

4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 68569255) has the molecular formula C24H16N6O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid
PubChem CID68569255
Molecular FormulaC24H16N6O4
Molecular Weight452.43 g/mol
Exact Mass452.12
IUPAC Name4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1/N=C/C=N/c1nc(-c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C24H16N6O4/c31-23(32)17-13-27-19(15-7-3-1-4-8-15)29-21(17)25-11-12-26-22-18(24(33)34)14-28-20(30-22)16-9-5-2-6-10-16/h1-14H,(H,31,32)(H,33,34)/b25-11+,26-12+
InChIKeyBRGHVEHKGJCBGD-KOZSXFMUSA-N
XLogP4.10
TPSA150.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromophenoxy)-2-phenylpyrimidine-5-carboxylic acid
CID 11855343
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42669944
4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid
CID 141298259
4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10450464
4-(4-benzylpiperidin-1-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42670559
N-ethyl-2,4-diphenylpyrimidine-5-carboxamide
CID 1470755
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
N-benzyl-4-(dimethylamino)-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 42670152
5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide
CID 134848387
(4-methyl-2-phenylpyrimidin-5-yl)-thiomorpholin-4-ylmethanone
CID 119062800

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid (CID 68569255) is 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2)nc1/N=C/C=N/c1nc(-c2ccccc2)ncc1C(=O)O.
What is the InChIKey of 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is BRGHVEHKGJCBGD-KOZSXFMUSA-N. The full InChI is InChI=1S/C24H16N6O4/c31-23(32)17-13-27-19(15-7-3-1-4-8-15)29-21(17)25-11-12-26-22-18(24(33)34)14-28-20(30-22)16-9-5-2-6-10-16/h1-14H,(H,31,32)(H,33,34)/b25-11+,26-12+.
What are the key properties of 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid?
4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 452.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 68569255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).