4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid

C14H14N4O2 — CID 53214548

IUPAC4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid
SMILESNc1cc(Nc2ccc(C(=O)O)cc2)nc(C2CC2)n1
InChIInChI=1S/C14H14N4O2/c15-11-7-12(18-13(17-11)8-1-2-8)16-10-5-3-9(4-6-10)14(19)20/h3-8H,1-2H2,(H,19,20)(H3,15,16,17,18)
InChIKeyXHXFYJXRRPNUSX-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.38
Rot. Bonds4

About 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid

4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 53214548) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid
PubChem CID53214548
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid
SMILESNc1cc(Nc2ccc(C(=O)O)cc2)nc(C2CC2)n1
InChIInChI=1S/C14H14N4O2/c15-11-7-12(18-13(17-11)8-1-2-8)16-10-5-3-9(4-6-10)14(19)20/h3-8H,1-2H2,(H,19,20)(H3,15,16,17,18)
InChIKeyXHXFYJXRRPNUSX-UHFFFAOYSA-N
XLogP2.38
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid (CID 53214548) is 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid is Nc1cc(Nc2ccc(C(=O)O)cc2)nc(C2CC2)n1.
What is the InChIKey of 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is XHXFYJXRRPNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c15-11-7-12(18-13(17-11)8-1-2-8)16-10-5-3-9(4-6-10)14(19)20/h3-8H,1-2H2,(H,19,20)(H3,15,16,17,18).
What are the key properties of 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 270.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 53214548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).