methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate

C22H22N4O3 — CID 112851328

IUPACmethyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCNc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-3-13-23-19-14-18(25-20(26-19)15-7-5-4-6-8-15)21(27)24-17-11-9-16(10-12-17)22(28)29-2/h4-12,14H,3,13H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyUOZFDHPTBLZQAS-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.00
Rot. Bonds7

About methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 112851328) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID112851328
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCNc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-3-13-23-19-14-18(25-20(26-19)15-7-5-4-6-8-15)21(27)24-17-11-9-16(10-12-17)22(28)29-2/h4-12,14H,3,13H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyUOZFDHPTBLZQAS-UHFFFAOYSA-N
XLogP4.00
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851324
N-(3-acetylphenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851322
N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851331
6-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853626
N-(2-cyanophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851336
N-(4-methylphenyl)-6-(2-methylpropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112852390
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265
N-(3-acetylphenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853174
methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109368332
methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109271104
N-(3-fluorophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853177

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 112851328) is methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate is CCCNc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is UOZFDHPTBLZQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-13-23-19-14-18(25-20(26-19)15-7-5-4-6-8-15)21(27)24-17-11-9-16(10-12-17)22(28)29-2/h4-12,14H,3,13H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 112851328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).