methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C22H22N4O3 — CID 109327758

IUPACmethyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(C(=O)NCc3cccc(C)c3)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-6-4-7-16(10-14)13-23-20(27)19-11-15(2)24-22(26-19)25-18-9-5-8-17(12-18)21(28)29-3/h4-12H,13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHCZFBEQJOKUKMB-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.55
Rot. Bonds6

About methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109327758) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109327758
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(C(=O)NCc3cccc(C)c3)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-6-4-7-16(10-14)13-23-20(27)19-11-15(2)24-22(26-19)25-18-9-5-8-17(12-18)21(28)29-3/h4-12H,13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHCZFBEQJOKUKMB-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
2-(3-fluoroanilino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327761
6-methyl-2-(4-methylanilino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327711
2-(3,5-dimethylanilino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327718
2-(3-acetylanilino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327306
methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109232319
6-methyl-N-[(3-methylphenyl)methyl]-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109327749
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109169805
2-(3-acetamidoanilino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327308
methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109307412
N-(3-acetylphenyl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109327758) is methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(C)cc(C(=O)NCc3cccc(C)c3)n2)c1.
What is the InChIKey of methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is HCZFBEQJOKUKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-6-4-7-16(10-14)13-23-20(27)19-11-15(2)24-22(26-19)25-18-9-5-8-17(12-18)21(28)29-3/h4-12H,13H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109327758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).