4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid

C14H17N3O4 — CID 139146086

IUPAC4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid
SMILESCOc1cc(OC)nc(N)n1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C6H9N3O2/c1-6-3-2-4-7(5-6)8(9)10;1-10-4-3-5(11-2)9-6(7)8-4/h2-5H,1H3,(H,9,10);3H,1-2H3,(H2,7,8,9)
InChIKeyXOPUBNISYIWZNN-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.77
Rot. Bonds3

About 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid

4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid (PubChem CID 139146086) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid.

Molecular Properties

Compound Name4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid
PubChem CID139146086
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid
SMILESCOc1cc(OC)nc(N)n1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C6H9N3O2/c1-6-3-2-4-7(5-6)8(9)10;1-10-4-3-5(11-2)9-6(7)8-4/h2-5H,1H3,(H,9,10);3H,1-2H3,(H2,7,8,9)
InChIKeyXOPUBNISYIWZNN-UHFFFAOYSA-N
XLogP1.77
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methylbenzoic acid
CID 7418
2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
CID 139146085
3-methylbenzoic acid;nitrous acid
CID 175097452
benzene-1,3-diol;3-methylbenzoic acid
CID 174723405
N-(4-amino-6-methoxy-1,3,5-triazin-2-yl)-3-methylbenzamide
CID 58205145
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methylbenzamide
CID 114053555
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
3-amino-6-methoxy-4-methylpyridine-2-carboxylic acid
CID 68977215
2-methoxy-6-methylpyridine-4-carboxylic acid;hydrochloride
CID 112756430
bis(3-methylphenyl)methanone
CID 17848
4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid
CID 80557067

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid?
The IUPAC name of 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid (CID 139146086) is 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid.
What is the SMILES notation for 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid?
The canonical SMILES for 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid is COc1cc(OC)nc(N)n1.Cc1cccc(C(=O)O)c1.
What is the InChIKey of 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid?
The InChIKey is XOPUBNISYIWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H9N3O2/c1-6-3-2-4-7(5-6)8(9)10;1-10-4-3-5(11-2)9-6(7)8-4/h2-5H,1H3,(H,9,10);3H,1-2H3,(H2,7,8,9).
What are the key properties of 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid?
4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid is sourced from PubChem (CID 139146086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).