4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid

C8H8Cl2N2O2 — CID 88548143

IUPAC4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2/c1-3(2)7-11-5(9)4(8(13)14)6(10)12-7/h3H,1-2H3,(H,13,14)
InChIKeyNMCZHBULZNKVTL-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.61
Rot. Bonds2

About 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid

4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 88548143) has the molecular formula C8H8Cl2N2O2 and a molecular weight of 235.07 g/mol. Its IUPAC name is 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID88548143
Molecular FormulaC8H8Cl2N2O2
Molecular Weight235.07 g/mol
Exact Mass234.00
IUPAC Name4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2/c1-3(2)7-11-5(9)4(8(13)14)6(10)12-7/h3H,1-2H3,(H,13,14)
InChIKeyNMCZHBULZNKVTL-UHFFFAOYSA-N
XLogP2.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
CID 22053577
4,6-Dichloropyrimidine-5-carboxylic acid
CID 24820487
Trichloropyrimidine-5-carboxylic acid
CID 20083957
4,6-Dichloro-2-methylpyrimidine-5-carboxylic acid
CID 58265017
Methyl 4,6-dichloro-2-methylpyrimidine-5-carboxylate
CID 130056470
Ethyl 4,6-dichloro-2-methylpyrimidine-5-carboxylate
CID 23559551
2-Butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid
CID 46854107
4-Amino-2,6-dichloropyrimidine-5-carboxylic acid
CID 84015434
4,6-Dichloro-2-(dimethylamino)-5-pyrimidinecarboxylic acid
CID 86237736
4,6-Dichloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 86237739
4,6-Dichloro-2-(sulfanylmethyl)pyrimidine-5-carboxylic acid
CID 87544049
Ethyl 4,6-dichloro-2-isopropylpyrimidine-5-carboxylate
CID 88548182

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 88548143) is 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(Cl)c(C(=O)O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is NMCZHBULZNKVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2/c1-3(2)7-11-5(9)4(8(13)14)6(10)12-7/h3H,1-2H3,(H,13,14).
What are the key properties of 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid?
4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 235.07 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 88548143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).