7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine

C22H20N6O2 — CID 22921943

IUPAC7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NC(c3ccccc3)c3ccccn3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N6O2/c1-2-23-19-13-18-16(12-20(19)28(29)30)22(26-14-25-18)27-21(15-8-4-3-5-9-15)17-10-6-7-11-24-17/h3-14,21,23H,2H2,1H3,(H,25,26,27)
InChIKeyLCCYDMMTQVOAND-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.57
Rot. Bonds7

About 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine

7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine (PubChem CID 22921943) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine
PubChem CID22921943
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NC(c3ccccc3)c3ccccn3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N6O2/c1-2-23-19-13-18-16(12-20(19)28(29)30)22(26-14-25-18)27-21(15-8-4-3-5-9-15)17-10-6-7-11-24-17/h3-14,21,23H,2H2,1H3,(H,25,26,27)
InChIKeyLCCYDMMTQVOAND-UHFFFAOYSA-N
XLogP4.57
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.57
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'}

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Related Compounds

7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
CID 22921847
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 22921725
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
CID 23293052
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
CID 22921895
3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921934
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828

Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine?
The IUPAC name of 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine (CID 22921943) is 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine.
What is the SMILES notation for 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine?
The canonical SMILES for 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine is CCNc1cc2ncnc(NC(c3ccccc3)c3ccccn3)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine?
The InChIKey is LCCYDMMTQVOAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-2-23-19-13-18-16(12-20(19)28(29)30)22(26-14-25-18)27-21(15-8-4-3-5-9-15)17-10-6-7-11-24-17/h3-14,21,23H,2H2,1H3,(H,25,26,27).
What are the key properties of 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine?
7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine has a molecular weight of 400.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine is sourced from PubChem (CID 22921943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).