3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile

C14H15N5O2 — CID 64585315

IUPAC3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H15N5O2/c1-10(2)18(7-3-6-15)14-12-8-11(19(20)21)4-5-13(12)16-9-17-14/h4-5,8-10H,3,7H2,1-2H3
InChIKeyWOAZRYLUCJMZKU-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.67
Rot. Bonds5

About 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile

3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile (PubChem CID 64585315) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile
PubChem CID64585315
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H15N5O2/c1-10(2)18(7-3-6-15)14-12-8-11(19(20)21)4-5-13(12)16-9-17-14/h4-5,8-10H,3,7H2,1-2H3
InChIKeyWOAZRYLUCJMZKU-UHFFFAOYSA-N
XLogP2.67
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile
CID 64585313
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200
2-[(6-nitroquinazolin-4-yl)-propylamino]ethanol
CID 64588684
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
2-(6-nitroquinazolin-4-yl)acetonitrile
CID 64590288
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
CID 133381634
3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 81132260
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 104507531
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
3-[(6-bromoquinazolin-4-yl)-methylamino]propanenitrile
CID 133370502
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883

Frequently Asked Questions

What is the IUPAC name of 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile (CID 64585315) is 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is WOAZRYLUCJMZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-10(2)18(7-3-6-15)14-12-8-11(19(20)21)4-5-13(12)16-9-17-14/h4-5,8-10H,3,7H2,1-2H3.
What are the key properties of 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile?
3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 285.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 64585315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).