benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine

C13H14ClN3O2 — CID 139062735

IUPACbenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine
SMILESCc1nc(C)c(Cl)c(N)n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H8ClN3/c8-7(9)6-4-2-1-3-5-6;1-3-5(7)6(8)10-4(2)9-3/h1-5H,(H,8,9);1-2H3,(H2,8,9,10)
InChIKeyGFNHGWGTFOIGMJ-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.71
Rot. Bonds1

About benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine

benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine (PubChem CID 139062735) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Namebenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine
PubChem CID139062735
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Namebenzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine
SMILESCc1nc(C)c(Cl)c(N)n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H8ClN3/c8-7(9)6-4-2-1-3-5-6;1-3-5(7)6(8)10-4(2)9-3/h1-5H,(H,8,9);1-2H3,(H2,8,9,10)
InChIKeyGFNHGWGTFOIGMJ-UHFFFAOYSA-N
XLogP2.71
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
The IUPAC name of benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine (CID 139062735) is benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
The canonical SMILES for benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine is Cc1nc(C)c(Cl)c(N)n1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
The InChIKey is GFNHGWGTFOIGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H8ClN3/c8-7(9)6-4-2-1-3-5-6;1-3-5(7)6(8)10-4(2)9-3/h1-5H,(H,8,9);1-2H3,(H2,8,9,10).
What are the key properties of benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine?
benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine has a molecular weight of 279.73 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;5-chloro-2,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 139062735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).