2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

C16H19N5O2 — CID 77098253

IUPAC2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
SMILESCN1CCN(c2cc(-c3ccccc3C(=O)O)nc(N)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)14-10-13(18-16(17)19-14)11-4-2-3-5-12(11)15(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)(H2,17,18,19)
InChIKeyJIHFLKPOWBHTOG-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.18
Rot. Bonds3

About 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 77098253) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
PubChem CID77098253
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
SMILESCN1CCN(c2cc(-c3ccccc3C(=O)O)nc(N)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)14-10-13(18-16(17)19-14)11-4-2-3-5-12(11)15(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)(H2,17,18,19)
InChIKeyJIHFLKPOWBHTOG-UHFFFAOYSA-N
XLogP1.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid (CID 77098253) is 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid is CN1CCN(c2cc(-c3ccccc3C(=O)O)nc(N)n2)CC1.
What is the InChIKey of 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is JIHFLKPOWBHTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)14-10-13(18-16(17)19-14)11-4-2-3-5-12(11)15(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)(H2,17,18,19).
What are the key properties of 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 77098253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).