3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid

C16H19N5O4 — CID 3818017

IUPAC3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)N(c1ccccc1)c1ncnc(NCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-11(2)20(12-6-4-3-5-7-12)16-14(21(24)25)15(18-10-19-16)17-9-8-13(22)23/h3-7,10-11H,8-9H2,1-2H3,(H,22,23)(H,17,18,19)
InChIKeyHLLIRWAECHHIGH-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.82
Rot. Bonds8

About 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid

3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 3818017) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid
PubChem CID3818017
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)N(c1ccccc1)c1ncnc(NCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-11(2)20(12-6-4-3-5-7-12)16-14(21(24)25)15(18-10-19-16)17-9-8-13(22)23/h3-7,10-11H,8-9H2,1-2H3,(H,22,23)(H,17,18,19)
InChIKeyHLLIRWAECHHIGH-UHFFFAOYSA-N
XLogP2.82
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic 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 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid (CID 3818017) is 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid is CC(C)N(c1ccccc1)c1ncnc(NCCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is HLLIRWAECHHIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-11(2)20(12-6-4-3-5-7-12)16-14(21(24)25)15(18-10-19-16)17-9-8-13(22)23/h3-7,10-11H,8-9H2,1-2H3,(H,22,23)(H,17,18,19).
What are the key properties of 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid?
3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 345.36 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-nitro-6-(N-propan-2-ylanilino)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 3818017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).