4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid

C18H18N6O4 — CID 135441514

IUPAC4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid
SMILESCC(=O)Nc1nc2ncc(CCN(C)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C18H18N6O4/c1-10(25)20-18-22-15-14(16(26)23-18)21-12(9-19-15)7-8-24(2)13-5-3-11(4-6-13)17(27)28/h3-6,9H,7-8H2,1-2H3,(H,27,28)(H2,19,20,22,23,25,26)
InChIKeyCLUYOQSENFIUNI-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.05
Rot. Bonds6

About 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid

4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid (PubChem CID 135441514) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid
PubChem CID135441514
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid
SMILESCC(=O)Nc1nc2ncc(CCN(C)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C18H18N6O4/c1-10(25)20-18-22-15-14(16(26)23-18)21-12(9-19-15)7-8-24(2)13-5-3-11(4-6-13)17(27)28/h3-6,9H,7-8H2,1-2H3,(H,27,28)(H2,19,20,22,23,25,26)
InChIKeyCLUYOQSENFIUNI-UHFFFAOYSA-N
XLogP1.05
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid?
The IUPAC name of 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid (CID 135441514) is 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid is CC(=O)Nc1nc2ncc(CCN(C)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid?
The InChIKey is CLUYOQSENFIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-10(25)20-18-22-15-14(16(26)23-18)21-12(9-19-15)7-8-24(2)13-5-3-11(4-6-13)17(27)28/h3-6,9H,7-8H2,1-2H3,(H,27,28)(H2,19,20,22,23,25,26).
What are the key properties of 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid?
4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid has a molecular weight of 382.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 135441514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).