methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate

C22H22N4O3 — CID 108749414

IUPACmethyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C22H22N4O3/c1-4-15-9-10-16(25-20-11-14(2)23-13-24-20)12-19(15)26-21(27)17-7-5-6-8-18(17)22(28)29-3/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyJCSXNMXKPWEPJS-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.13
Rot. Bonds6

About methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate

methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate (PubChem CID 108749414) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
PubChem CID108749414
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C22H22N4O3/c1-4-15-9-10-16(25-20-11-14(2)23-13-24-20)12-19(15)26-21(27)17-7-5-6-8-18(17)22(28)29-3/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyJCSXNMXKPWEPJS-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

Analyze methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320
4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 108771190
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108749311
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(2-prop-2-enoxyphenoxy)acetamide
CID 108771284
ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate
CID 108780035
4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771306
2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide
CID 108771206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate (CID 108749414) is methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate?
The InChIKey is JCSXNMXKPWEPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-15-9-10-16(25-20-11-14(2)23-13-24-20)12-19(15)26-21(27)17-7-5-6-8-18(17)22(28)29-3/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate?
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]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 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 108749414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).