methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate

C19H18N4O2 — CID 112902069

IUPACmethyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(N(C)c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-23(16-6-4-3-5-7-16)17-12-13-20-19(22-17)21-15-10-8-14(9-11-15)18(24)25-2/h3-13H,1-2H3,(H,20,21,22)
InChIKeySLNDVKPSUVLVLQ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.77
Rot. Bonds5

About methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112902069) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112902069
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Namemethyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(N(C)c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-23(16-6-4-3-5-7-16)17-12-13-20-19(22-17)21-15-10-8-14(9-11-15)18(24)25-2/h3-13H,1-2H3,(H,20,21,22)
InChIKeySLNDVKPSUVLVLQ-UHFFFAOYSA-N
XLogP3.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962413
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075
methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
2-N-(2-ethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902024
4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid
CID 104698475
1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 129077091
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate (CID 112902069) is methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(N(C)c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is SLNDVKPSUVLVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-23(16-6-4-3-5-7-16)17-12-13-20-19(22-17)21-15-10-8-14(9-11-15)18(24)25-2/h3-13H,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112902069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).