methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate

C20H20N4O4 — CID 112905274

IUPACmethyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Nc3cc(OC)ccc3OC)n2)c1
InChIInChI=1S/C20H20N4O4/c1-26-15-7-8-17(27-2)16(12-15)23-18-9-10-21-20(24-18)22-14-6-4-5-13(11-14)19(25)28-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyYGQNFWOIMAFMAI-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.77
Rot. Bonds7

About methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112905274) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112905274
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namemethyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Nc3cc(OC)ccc3OC)n2)c1
InChIInChI=1S/C20H20N4O4/c1-26-15-7-8-17(27-2)16(12-15)23-18-9-10-21-20(24-18)22-14-6-4-5-13(11-14)19(25)28-3/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyYGQNFWOIMAFMAI-UHFFFAOYSA-N
XLogP3.77
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905029
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
2-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904556
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate (CID 112905274) is methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(Nc3cc(OC)ccc3OC)n2)c1.
What is the InChIKey of methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YGQNFWOIMAFMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-26-15-7-8-17(27-2)16(12-15)23-18-9-10-21-20(24-18)22-14-6-4-5-13(11-14)19(25)28-3/h4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 380.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112905274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).