4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine

C17H23N5O2 — CID 22921725

IUPAC4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCC3CCCCC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O2/c1-2-18-15-9-14-13(8-16(15)22(23)24)17(21-11-20-14)19-10-12-6-4-3-5-7-12/h8-9,11-12,18H,2-7,10H2,1H3,(H,19,20,21)
InChIKeyMAEAVSUXBUDDOO-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.96
Rot. Bonds6

About 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine

4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine (PubChem CID 22921725) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
PubChem CID22921725
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCC3CCCCC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O2/c1-2-18-15-9-14-13(8-16(15)22(23)24)17(21-11-20-14)19-10-12-6-4-3-5-7-12/h8-9,11-12,18H,2-7,10H2,1H3,(H,19,20,21)
InChIKeyMAEAVSUXBUDDOO-UHFFFAOYSA-N
XLogP3.96
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
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

7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
CID 22921847
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828
4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
CID 22921895
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
CID 23293052
7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine
CID 22921943
2-N-(cyclopentylmethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80783377
4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine (CID 22921725) is 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine is CCNc1cc2ncnc(NCC3CCCCC3)c2cc1[N+](=O)[O-].
What is the InChIKey of 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
The InChIKey is MAEAVSUXBUDDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-18-15-9-14-13(8-16(15)22(23)24)17(21-11-20-14)19-10-12-6-4-3-5-7-12/h8-9,11-12,18H,2-7,10H2,1H3,(H,19,20,21).
What are the key properties of 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine has a molecular weight of 329.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine is sourced from PubChem (CID 22921725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).