5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid

C14H15N3O4 — CID 138596099

IUPAC5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1ccc(CNc2cncnc2C(=O)O)c(OC)c1
InChIInChI=1S/C14H15N3O4/c1-20-10-4-3-9(12(5-10)21-2)6-16-11-7-15-8-17-13(11)14(18)19/h3-5,7-8,16H,6H2,1-2H3,(H,18,19)
InChIKeyXVFRWFBTYOHDJU-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.80
Rot. Bonds6

About 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid

5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid (PubChem CID 138596099) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
PubChem CID138596099
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1ccc(CNc2cncnc2C(=O)O)c(OC)c1
InChIInChI=1S/C14H15N3O4/c1-20-10-4-3-9(12(5-10)21-2)6-16-11-7-15-8-17-13(11)14(18)19/h3-5,7-8,16H,6H2,1-2H3,(H,18,19)
InChIKeyXVFRWFBTYOHDJU-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

5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
5-[(2,4-dimethoxyphenyl)methylamino]-4-methoxycarbonylpyridine-3-carboxylic acid
CID 175285325
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
4-[(2,4-dimethoxyphenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid
CID 19624826
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
2-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553954
N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine;ethane
CID 145306239
N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 60966861
N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
CID 77094958
(2,4-dimethoxyphenyl)methylurea
CID 53362457
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid (CID 138596099) is 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid is COc1ccc(CNc2cncnc2C(=O)O)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is XVFRWFBTYOHDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-10-4-3-9(12(5-10)21-2)6-16-11-7-15-8-17-13(11)14(18)19/h3-5,7-8,16H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-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 5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 138596099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).