methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

C22H22N4O3 — CID 109267789

IUPACmethyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1ncc(C(=O)Nc2cccc(C(=O)OC)c2)cn1
InChIInChI=1S/C22H22N4O3/c1-4-15-8-5-7-14(2)19(15)26-22-23-12-17(13-24-22)20(27)25-18-10-6-9-16(11-18)21(28)29-3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyUSUHSVFCLAYUJK-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.13
Rot. Bonds6

About methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109267789) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109267789
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1ncc(C(=O)Nc2cccc(C(=O)OC)c2)cn1
InChIInChI=1S/C22H22N4O3/c1-4-15-8-5-7-14(2)19(15)26-22-23-12-17(13-24-22)20(27)25-18-10-6-9-16(11-18)21(28)29-3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyUSUHSVFCLAYUJK-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-ethyl-6-methylanilino)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109267775
N-(3-cyanophenyl)-2-(2-ethyl-6-methylanilino)pyrimidine-5-carboxamide
CID 109267799
2-(2,6-diethylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265494
2-(2-ethyl-6-methylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265294
N-(2-ethyl-6-methylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109267728
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
2-(3-cyanoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267752
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968411
methyl 3-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]benzoate
CID 109007805
methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109263813

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109267789) is methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is CCc1cccc(C)c1Nc1ncc(C(=O)Nc2cccc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is USUHSVFCLAYUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-15-8-5-7-14(2)19(15)26-22-23-12-17(13-24-22)20(27)25-18-10-6-9-16(11-18)21(28)29-3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109267789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).