3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid

C13H14N4O3 — CID 58539060

IUPAC3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
SMILESCNc1ccnc(Nc2ccc(C(=O)O)cc2OC)n1
InChIInChI=1S/C13H14N4O3/c1-14-11-5-6-15-13(17-11)16-9-4-3-8(12(18)19)7-10(9)20-2/h3-7H,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyNSUIECKIXAQXCN-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.97
Rot. Bonds5

About 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid

3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 58539060) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID58539060
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
SMILESCNc1ccnc(Nc2ccc(C(=O)O)cc2OC)n1
InChIInChI=1S/C13H14N4O3/c1-14-11-5-6-15-13(17-11)16-9-4-3-8(12(18)19)7-10(9)20-2/h3-7H,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyNSUIECKIXAQXCN-UHFFFAOYSA-N
XLogP1.97
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid
CID 58539092
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 87312824
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid (CID 58539060) is 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid is CNc1ccnc(Nc2ccc(C(=O)O)cc2OC)n1.
What is the InChIKey of 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is NSUIECKIXAQXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-14-11-5-6-15-13(17-11)16-9-4-3-8(12(18)19)7-10(9)20-2/h3-7H,1-2H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid?
3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58539060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).