2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid

C12H9Cl2N3O2 — CID 82169696

IUPAC2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H9Cl2N3O2/c1-15-10-5-9(12(18)19)16-11(17-10)6-2-3-7(13)8(14)4-6/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyUFTQTJNRUGMRMS-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.19
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid

2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid (PubChem CID 82169696) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid
PubChem CID82169696
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H9Cl2N3O2/c1-15-10-5-9(12(18)19)16-11(17-10)6-2-3-7(13)8(14)4-6/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyUFTQTJNRUGMRMS-UHFFFAOYSA-N
XLogP3.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-6-(methylamino)pyrimidine-4-carboxylic acid
CID 116862394
2-(4-chlorophenyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 82169881
6-(methylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82169719
6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82169806
6-(methylamino)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83872051
2-(3-chloro-4-methoxyphenyl)-N,6-dimethylpyrimidin-4-amine
CID 65022234
6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82170035
5-chloro-2-(3,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 82168579
6-amino-2-(4-chlorophenyl)pyrimidine-4-carboxylic acid
CID 46863985
3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 83395279
2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
CID 116862794
2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid
CID 136889419

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid (CID 82169696) is 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid is CNc1cc(C(=O)O)nc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
The InChIKey is UFTQTJNRUGMRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-15-10-5-9(12(18)19)16-11(17-10)6-2-3-7(13)8(14)4-6/h2-5H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid has a molecular weight of 298.13 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).