4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid

C17H14N4O3 — CID 118591949

IUPAC4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid
SMILESCC(=O)c1nc(N)c(-c2ccc(C(=O)O)c3ccccc23)nc1N
InChIInChI=1S/C17H14N4O3/c1-8(22)13-15(18)21-14(16(19)20-13)11-6-7-12(17(23)24)10-5-3-2-4-9(10)11/h2-7H,1H3,(H2,18,21)(H2,19,20)(H,23,24)
InChIKeyVLLMMRCLFLMUQY-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.36
Rot. Bonds3

About 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid

4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid (PubChem CID 118591949) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid
PubChem CID118591949
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid
SMILESCC(=O)c1nc(N)c(-c2ccc(C(=O)O)c3ccccc23)nc1N
InChIInChI=1S/C17H14N4O3/c1-8(22)13-15(18)21-14(16(19)20-13)11-6-7-12(17(23)24)10-5-3-2-4-9(10)11/h2-7H,1H3,(H2,18,21)(H2,19,20)(H,23,24)
InChIKeyVLLMMRCLFLMUQY-UHFFFAOYSA-N
XLogP2.36
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid?
The IUPAC name of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid (CID 118591949) is 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid is CC(=O)c1nc(N)c(-c2ccc(C(=O)O)c3ccccc23)nc1N.
What is the InChIKey of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid?
The InChIKey is VLLMMRCLFLMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-8(22)13-15(18)21-14(16(19)20-13)11-6-7-12(17(23)24)10-5-3-2-4-9(10)11/h2-7H,1H3,(H2,18,21)(H2,19,20)(H,23,24).
What are the key properties of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid?
4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-3,6-diaminopyrazin-2-yl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 118591949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).