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

C22H22N4O3 — CID 109347005

IUPACethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)NCc3ccccc3C)ncn2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-22(28)16-8-10-18(11-9-16)26-20-12-19(24-14-25-20)21(27)23-13-17-7-5-4-6-15(17)2/h4-12,14H,3,13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyHJEWBMRSCQQKPN-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.64
Rot. Bonds7

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

ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109347005) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109347005
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)NCc3ccccc3C)ncn2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-22(28)16-8-10-18(11-9-16)26-20-12-19(24-14-25-20)21(27)23-13-17-7-5-4-6-15(17)2/h4-12,14H,3,13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyHJEWBMRSCQQKPN-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-bromoanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346974
ethyl 4-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346884
6-(3,4-dimethylanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346955
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
ethyl 4-[[6-(2-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357274
methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109346993
ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357110
6-[(5-methyl-1,2-oxazol-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347017
ethyl 4-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860170
ethyl 4-[[6-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348113
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109347005) is ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C(=O)NCc3ccccc3C)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is HJEWBMRSCQQKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-29-22(28)16-8-10-18(11-9-16)26-20-12-19(24-14-25-20)21(27)23-13-17-7-5-4-6-15(17)2/h4-12,14H,3,13H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109347005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).