7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine

C15H15N5O2S — CID 22921847

IUPAC7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3cccs3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-2-16-13-7-12-11(6-14(13)20(21)22)15(19-9-18-12)17-8-10-4-3-5-23-10/h3-7,9,16H,2,8H2,1H3,(H,17,18,19)
InChIKeyRVKXKVSYBTWKCY-UHFFFAOYSA-N
MW329.39 g/mol
LogP3.64
Rot. Bonds6

About 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine

7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine (PubChem CID 22921847) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
PubChem CID22921847
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3cccs3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-2-16-13-7-12-11(6-14(13)20(21)22)15(19-9-18-12)17-8-10-4-3-5-23-10/h3-7,9,16H,2,8H2,1H3,(H,17,18,19)
InChIKeyRVKXKVSYBTWKCY-UHFFFAOYSA-N
XLogP3.64
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.64
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-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
CID 23293052
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828
4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 22921725
4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine
CID 22921943
7-N-ethyl-4-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-nitroquinazoline-4,7-diamine
CID 21465428

Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine?
The IUPAC name of 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine (CID 22921847) is 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine.
What is the SMILES notation for 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine?
The canonical SMILES for 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine is CCNc1cc2ncnc(NCc3cccs3)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine?
The InChIKey is RVKXKVSYBTWKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-2-16-13-7-12-11(6-14(13)20(21)22)15(19-9-18-12)17-8-10-4-3-5-23-10/h3-7,9,16H,2,8H2,1H3,(H,17,18,19).
What are the key properties of 7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine?
7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine has a molecular weight of 329.39 g/mol, XLogP of 3.64, 6 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-(thiophen-2-ylmethyl)quinazoline-4,7-diamine is sourced from PubChem (CID 22921847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).