2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

C20H15N5O2 — CID 1187253

IUPAC2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIInChI=1S/C20H15N5O2/c26-25(27)16-9-7-15(8-10-16)19-23-18-6-2-1-5-17(18)20(24-19)22-13-14-4-3-11-21-12-14/h1-12H,13H2,(H,22,23,24)
InChIKeyLJBRIHAVOWBVPL-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.21
Rot. Bonds5

About 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine (PubChem CID 1187253) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
PubChem CID1187253
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIInChI=1S/C20H15N5O2/c26-25(27)16-9-7-15(8-10-16)19-23-18-6-2-1-5-17(18)20(24-19)22-13-14-4-3-11-21-12-14/h1-12H,13H2,(H,22,23,24)
InChIKeyLJBRIHAVOWBVPL-UHFFFAOYSA-N
XLogP4.21
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
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'}

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Related Compounds

Ngd-8243
CID 11247522
N-Benzylquinazolin-4-amine
CID 616573
N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 667555
Sri-9439
CID 446752
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
[N-(2,4-Diaminopteridin-6-YL)-methyl]-dibenz[B,F]azepine
CID 446744
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
N-(2-phenylethyl)quinazolin-4-amine
CID 198909
4-Anilinoquinazoline
CID 324081
N-benzyl-2-pyridin-4-ylquinazolin-4-amine
CID 921562
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
9-(2-(2-Nitro-1-imidazolyl)ethylamino)acridine
CID 132458

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine (CID 1187253) is 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine is O=[N+]([O-])c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
The InChIKey is LJBRIHAVOWBVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2/c26-25(27)16-9-7-15(8-10-16)19-23-18-6-2-1-5-17(18)20(24-19)22-13-14-4-3-11-21-12-14/h1-12H,13H2,(H,22,23,24).
What are the key properties of 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine has a molecular weight of 357.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 1187253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).