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

C12H12ClN3O2 — CID 139144561

IUPACbenzoic acid;4-chloro-6-methylpyrimidin-2-amine
SMILESCc1cc(Cl)nc(N)n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H6ClN3/c8-7(9)6-4-2-1-3-5-6;1-3-2-4(6)9-5(7)8-3/h1-5H,(H,8,9);2H,1H3,(H2,7,8,9)
InChIKeyMXYBSNDRAXRNET-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.41
Rot. Bonds1

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

benzoic acid;4-chloro-6-methylpyrimidin-2-amine (PubChem CID 139144561) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is benzoic acid;4-chloro-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Namebenzoic acid;4-chloro-6-methylpyrimidin-2-amine
PubChem CID139144561
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namebenzoic acid;4-chloro-6-methylpyrimidin-2-amine
SMILESCc1cc(Cl)nc(N)n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C5H6ClN3/c8-7(9)6-4-2-1-3-5-6;1-3-2-4(6)9-5(7)8-3/h1-5H,(H,8,9);2H,1H3,(H2,7,8,9)
InChIKeyMXYBSNDRAXRNET-UHFFFAOYSA-N
XLogP2.41
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid
CID 139144567
4,6-dimethylpyrimidin-2-amine;phthalic acid
CID 68723987
4,6-dimethylpyrimidin-2-amine;2-methylbenzoic acid
CID 139144557
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
benzoic acid;methanamine
CID 158244769
[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 31537716
N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]benzamide
CID 13114245
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121
4-benzyl-6-methylpyrimidin-2-amine
CID 45071696
(4,6-dimethylpyrimidin-2-yl) benzoate
CID 835169
benzoic acid;3-chlorobenzoic acid
CID 162034638
benzoic acid;methanol
CID 67901482

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-chloro-6-methylpyrimidin-2-amine?
The IUPAC name of benzoic acid;4-chloro-6-methylpyrimidin-2-amine (CID 139144561) is benzoic acid;4-chloro-6-methylpyrimidin-2-amine.
What is the SMILES notation for benzoic acid;4-chloro-6-methylpyrimidin-2-amine?
The canonical SMILES for benzoic acid;4-chloro-6-methylpyrimidin-2-amine is Cc1cc(Cl)nc(N)n1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-chloro-6-methylpyrimidin-2-amine?
The InChIKey is MXYBSNDRAXRNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H6ClN3/c8-7(9)6-4-2-1-3-5-6;1-3-2-4(6)9-5(7)8-3/h1-5H,(H,8,9);2H,1H3,(H2,7,8,9).
What are the key properties of benzoic acid;4-chloro-6-methylpyrimidin-2-amine?
benzoic acid;4-chloro-6-methylpyrimidin-2-amine has a molecular weight of 265.70 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-chloro-6-methylpyrimidin-2-amine is sourced from PubChem (CID 139144561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).