methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate

C22H22N4O3 — CID 109316110

IUPACmethyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C22H22N4O3/c1-14(2)15-8-10-16(11-9-15)24-22-23-13-12-19(26-22)20(27)25-18-7-5-4-6-17(18)21(28)29-3/h4-14H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyWUKJCQHGPPCAIL-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.38
Rot. Bonds6

About methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109316110) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109316110
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C22H22N4O3/c1-14(2)15-8-10-16(11-9-15)24-22-23-13-12-19(26-22)20(27)25-18-7-5-4-6-17(18)21(28)29-3/h4-14H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyWUKJCQHGPPCAIL-UHFFFAOYSA-N
XLogP4.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314141
2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316132
methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317304
N-(2,5-dimethoxyphenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316103
methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109314723
methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163056
methyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109318322
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
2-(4-methylanilino)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109314007
N-(2-chlorophenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109316775
2-(4-methoxyanilino)-N-(2-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109317703
methyl 4-[[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316030

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109316110) is methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is WUKJCQHGPPCAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(2)15-8-10-16(11-9-15)24-22-23-13-12-19(26-22)20(27)25-18-7-5-4-6-17(18)21(28)29-3/h4-14H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109316110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).