N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine

C14H14N4O2 — CID 155534846

IUPACN-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIInChI=1S/C14H14N4O2/c19-18(20)12-6-3-5-11(8-12)16-14-15-9-10-4-1-2-7-13(10)17-14/h3,5-6,8-9H,1-2,4,7H2,(H,15,16,17)
InChIKeyIDELUCHFZTYRPZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.01
Rot. Bonds3

About N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine

N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 155534846) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID155534846
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC NameN-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIInChI=1S/C14H14N4O2/c19-18(20)12-6-3-5-11(8-12)16-14-15-9-10-4-1-2-7-13(10)17-14/h3,5-6,8-9H,1-2,4,7H2,(H,15,16,17)
InChIKeyIDELUCHFZTYRPZ-UHFFFAOYSA-N
XLogP3.01
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine 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 N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine (CID 155534846) is N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine is O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1.
What is the InChIKey of N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is IDELUCHFZTYRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-18(20)12-6-3-5-11(8-12)16-14-15-9-10-4-1-2-7-13(10)17-14/h3,5-6,8-9H,1-2,4,7H2,(H,15,16,17).
What are the key properties of N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 270.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 155534846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).