4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid

C22H22N4O3 — CID 141298259

IUPAC4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid
SMILESCCNC(=O)CN(Cc1ccccc1)c1nc(-c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C22H22N4O3/c1-2-23-19(27)15-26(14-16-9-5-3-6-10-16)21-18(22(28)29)13-24-20(25-21)17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,23,27)(H,28,29)
InChIKeyZPNASMJRDQAZOA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.98
Rot. Bonds8

About 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid

4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 141298259) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid
PubChem CID141298259
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid
SMILESCCNC(=O)CN(Cc1ccccc1)c1nc(-c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C22H22N4O3/c1-2-23-19(27)15-26(14-16-9-5-3-6-10-16)21-18(22(28)29)13-24-20(25-21)17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,23,27)(H,28,29)
InChIKeyZPNASMJRDQAZOA-UHFFFAOYSA-N
XLogP2.98
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(dimethylamino)-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 42670152
4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid
CID 82169267
N-ethyl-2,4-diphenylpyrimidine-5-carboxamide
CID 1470755
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
2-(2-chlorophenyl)-4-(diethylamino)pyrimidine-5-carboxylic acid
CID 82169269
4-(dimethylamino)-N-(2-methylpropyl)-2-phenylpyrimidine-5-carboxamide
CID 42670139
N-ethyl-2-(8-oxo-2-phenyl-7H-purin-9-yl)acetamide
CID 139915656
2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]pyrimidine-5-carboxylic acid
CID 113387735
4-[2-(5-carboxy-2-phenylpyrimidin-4-yl)iminoethylideneamino]-2-phenylpyrimidine-5-carboxylic acid
CID 68569255
ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 42820759
2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
CID 82169246
N-benzyl-N-methyl-4-(4-methylphenoxy)-2-phenylpyrimidine-5-carboxamide
CID 42670112

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid (CID 141298259) is 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid is CCNC(=O)CN(Cc1ccccc1)c1nc(-c2ccccc2)ncc1C(=O)O.
What is the InChIKey of 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is ZPNASMJRDQAZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-2-23-19(27)15-26(14-16-9-5-3-6-10-16)21-18(22(28)29)13-24-20(25-21)17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid?
4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 141298259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).