2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine

C13H14ClN3O4 — CID 139146085

IUPAC2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(N)n1.O=C(O)c1ccccc1Cl
InChIInChI=1S/C7H5ClO2.C6H9N3O2/c8-6-4-2-1-3-5(6)7(9)10;1-10-4-3-5(11-2)9-6(7)8-4/h1-4H,(H,9,10);3H,1-2H3,(H2,7,8,9)
InChIKeyCUNKAXOZFQWHAJ-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.11
Rot. Bonds3

About 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine

2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine (PubChem CID 139146085) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound Name2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
PubChem CID139146085
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(N)n1.O=C(O)c1ccccc1Cl
InChIInChI=1S/C7H5ClO2.C6H9N3O2/c8-6-4-2-1-3-5(6)7(9)10;1-10-4-3-5(11-2)9-6(7)8-4/h1-4H,(H,9,10);3H,1-2H3,(H2,7,8,9)
InChIKeyCUNKAXOZFQWHAJ-UHFFFAOYSA-N
XLogP2.11
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenoxy)-6-methoxypyrimidin-2-amine
CID 14724259
4,6-dimethoxypyrimidin-2-amine;3-methylbenzoic acid
CID 139146086
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
CID 162373277
2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid
CID 134126172
4,6-dimethylpyrimidin-2-amine;phthalic acid
CID 68723987
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113
sodium;4-chloro-6-methoxypyrimidin-2-amine;hydride
CID 175737665
4-methoxy-6-phenylpyrimidin-2-amine
CID 676910
2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 69231966
4-(2-chloro-6-methoxyphenyl)-6-methoxypyrimidin-2-amine
CID 39819500
2-chlorobenzoic acid;terbium(3+);trichloride;hydrate
CID 174885949

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine (CID 139146085) is 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine is COc1cc(OC)nc(N)n1.O=C(O)c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine?
The InChIKey is CUNKAXOZFQWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C6H9N3O2/c8-6-4-2-1-3-5(6)7(9)10;1-10-4-3-5(11-2)9-6(7)8-4/h1-4H,(H,9,10);3H,1-2H3,(H2,7,8,9).
What are the key properties of 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine?
2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine has a molecular weight of 311.73 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 139146085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).