2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid

C16H18N4O3 — CID 16660258

IUPAC2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1
InChIInChI=1S/C16H18N4O3/c1-11-10-14(18-13-5-3-2-4-12(13)15(21)22)19-16(17-11)20-6-8-23-9-7-20/h2-5,10H,6-9H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyXDHVAAXRDPUYIN-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.06
Rot. Bonds4

About 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid

2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 16660258) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
PubChem CID16660258
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1
InChIInChI=1S/C16H18N4O3/c1-11-10-14(18-13-5-3-2-4-12(13)15(21)22)19-16(17-11)20-6-8-23-9-7-20/h2-5,10H,6-9H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyXDHVAAXRDPUYIN-UHFFFAOYSA-N
XLogP2.06
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid (CID 16660258) is 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is XDHVAAXRDPUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-10-14(18-13-5-3-2-4-12(13)15(21)22)19-16(17-11)20-6-8-23-9-7-20/h2-5,10H,6-9H2,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid?
2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 16660258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).