4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine

C12H11Cl2N3O2 — CID 139144559

IUPAC4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine
SMILESCc1cc(Cl)nc(N)n1.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2.C5H6ClN3/c8-6-3-1-5(2-4-6)7(9)10;1-3-2-4(6)9-5(7)8-3/h1-4H,(H,9,10);2H,1H3,(H2,7,8,9)
InChIKeyWCLIEUVEFQFPCA-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.06
Rot. Bonds1

About 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine

4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine (PubChem CID 139144559) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine
PubChem CID139144559
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine
SMILESCc1cc(Cl)nc(N)n1.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2.C5H6ClN3/c8-6-3-1-5(2-4-6)7(9)10;1-3-2-4(6)9-5(7)8-3/h1-4H,(H,9,10);2H,1H3,(H2,7,8,9)
InChIKeyWCLIEUVEFQFPCA-UHFFFAOYSA-N
XLogP3.06
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Chloro-3-fluorophenyl)pyrimidine-4-carboxylic acid
CID 71282673
6-(3,4-Dichlorophenyl)-2-methylpyrimidine-4-carboxylic acid
CID 24277353
6-(4-Chloro-2-fluorophenyl)-4-pyrimidinecarboxylic acid
CID 71282637
6-(4-Chlorophenyl)pyrimidine-4-carboxylic acid
CID 71282789
2-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid
CID 671328
4-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 670257
4-(4,6-Dimethyl-pyrimidin-2-ylamino)-benzoic acid
CID 11834455
2-Chloro-6-(3,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 134149072
US10946019, Example 16
CID 95918404
US10946019, Example 26
CID 129051904
US10946019, Example 14
CID 129051975
US10946019, Example 25
CID 129051999

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine?
The IUPAC name of 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine (CID 139144559) is 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine is Cc1cc(Cl)nc(N)n1.O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine?
The InChIKey is WCLIEUVEFQFPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C5H6ClN3/c8-6-3-1-5(2-4-6)7(9)10;1-3-2-4(6)9-5(7)8-3/h1-4H,(H,9,10);2H,1H3,(H2,7,8,9).
What are the key properties of 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine?
4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine has a molecular weight of 300.15 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;4-chloro-6-methylpyrimidin-2-amine is sourced from PubChem (CID 139144559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).