6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid

C19H18N6O5 — CID 21081003

IUPAC6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
SMILESCC(=O)NCCNc1nc(Nc2ccc3c(C(=O)O)cccc3c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O5/c1-11(26)20-7-8-21-17-16(25(29)30)10-22-19(24-17)23-13-5-6-14-12(9-13)3-2-4-15(14)18(27)28/h2-6,9-10H,7-8H2,1H3,(H,20,26)(H,27,28)(H2,21,22,23,24)
InChIKeyIEDFBTCOGMDDTH-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.53
Rot. Bonds8

About 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid

6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid (PubChem CID 21081003) has the molecular formula C19H18N6O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
PubChem CID21081003
Molecular FormulaC19H18N6O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
SMILESCC(=O)NCCNc1nc(Nc2ccc3c(C(=O)O)cccc3c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O5/c1-11(26)20-7-8-21-17-16(25(29)30)10-22-19(24-17)23-13-5-6-14-12(9-13)3-2-4-15(14)18(27)28/h2-6,9-10H,7-8H2,1H3,(H,20,26)(H,27,28)(H2,21,22,23,24)
InChIKeyIEDFBTCOGMDDTH-UHFFFAOYSA-N
XLogP2.53
TPSA159.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
The IUPAC name of 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid (CID 21081003) is 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid is CC(=O)NCCNc1nc(Nc2ccc3c(C(=O)O)cccc3c2)ncc1[N+](=O)[O-].
What is the InChIKey of 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
The InChIKey is IEDFBTCOGMDDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5/c1-11(26)20-7-8-21-17-16(25(29)30)10-22-19(24-17)23-13-5-6-14-12(9-13)3-2-4-15(14)18(27)28/h2-6,9-10H,7-8H2,1H3,(H,20,26)(H,27,28)(H2,21,22,23,24).
What are the key properties of 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid?
6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid has a molecular weight of 410.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 21081003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).