4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid

C17H18N6O2 — CID 10593093

IUPAC4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18N6O2/c1-2-9(10-3-5-11(6-4-10)16(24)25)7-12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,2,7H2,1H3,(H,24,25)(H4,18,19,20,22,23)
InChIKeyYQGAPVSWXCFUHZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.02
Rot. Bonds5

About 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid

4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid (PubChem CID 10593093) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
PubChem CID10593093
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18N6O2/c1-2-9(10-3-5-11(6-4-10)16(24)25)7-12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,2,7H2,1H3,(H,24,25)(H4,18,19,20,22,23)
InChIKeyYQGAPVSWXCFUHZ-UHFFFAOYSA-N
XLogP2.02
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The IUPAC name of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid (CID 10593093) is 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid is CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The InChIKey is YQGAPVSWXCFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-2-9(10-3-5-11(6-4-10)16(24)25)7-12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,2,7H2,1H3,(H,24,25)(H4,18,19,20,22,23).
What are the key properties of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid is sourced from PubChem (CID 10593093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).