2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid

C12H9Cl2N3O2 — CID 83182017

IUPAC2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(=O)O
InChIInChI=1S/C12H9Cl2N3O2/c1-6-8(11(18)19)5-15-12(16-6)17-7-2-3-9(13)10(14)4-7/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyVDTUBABRAXIVFL-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.53
Rot. Bonds3

About 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid

2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83182017) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
PubChem CID83182017
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(=O)O
InChIInChI=1S/C12H9Cl2N3O2/c1-6-8(11(18)19)5-15-12(16-6)17-7-2-3-9(13)10(14)4-7/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyVDTUBABRAXIVFL-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(4-propan-2-ylanilino)pyrimidine-5-carboxylic acid
CID 83181873
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181581
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
4-methyl-2-(pyridin-3-ylamino)pyrimidine-5-carboxylic acid
CID 83181577
2-(4-ethoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181278
4-methyl-2-(2,4,6-trimethylanilino)pyrimidine-5-carboxylic acid
CID 83181871
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
2-(3,4-dichloroanilino)-N-hydroxypyrimidine-5-carboxamide
CID 57380055
2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid
CID 107636038
5-bromo-4-chloro-N-(3,4-dichlorophenyl)pyrimidin-2-amine
CID 168509794

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid (CID 83182017) is 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(=O)O.
What is the InChIKey of 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is VDTUBABRAXIVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-6-8(11(18)19)5-15-12(16-6)17-7-2-3-9(13)10(14)4-7/h2-5H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid?
2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 298.13 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83182017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).