4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid

C14H15N3O4 — CID 103233124

IUPAC4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(OC)c(NCc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-20-9-3-4-13(21-2)11(5-9)16-7-12-10(14(18)19)6-15-8-17-12/h3-6,8,16H,7H2,1-2H3,(H,18,19)
InChIKeyORQJGOFBMRMENR-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.80
Rot. Bonds6

About 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid

4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103233124) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103233124
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(OC)c(NCc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c1-20-9-3-4-13(21-2)11(5-9)16-7-12-10(14(18)19)6-15-8-17-12/h3-6,8,16H,7H2,1-2H3,(H,18,19)
InChIKeyORQJGOFBMRMENR-UHFFFAOYSA-N
XLogP1.80
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885
4-(2,5-dimethoxyphenyl)pyrimidine-5-carboxylic acid
CID 82484332
5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 138596099
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]pyrimidine-5-carboxylic acid
CID 103242749
4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 107528906
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974227
5-[(2,4-dimethoxyphenyl)methylamino]-4-methoxycarbonylpyridine-3-carboxylic acid
CID 175285325
4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
CID 107791342
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methoxybenzoic acid
CID 82735434
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid (CID 103233124) is 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid is COc1ccc(OC)c(NCc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is ORQJGOFBMRMENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-9-3-4-13(21-2)11(5-9)16-7-12-10(14(18)19)6-15-8-17-12/h3-6,8,16H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103233124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).