2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine

C23H30N6O2 — CID 12703358

IUPAC2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C23H30N6O2/c1-4-28(5-2)16-8-9-17(3)24-23-26-21-11-7-6-10-20(21)22(27-23)25-18-12-14-19(15-13-18)29(30)31/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H2,24,25,26,27)
InChIKeyOSMONFDUBXBRCP-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.20
Rot. Bonds11

About 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine

2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine (PubChem CID 12703358) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine
PubChem CID12703358
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C23H30N6O2/c1-4-28(5-2)16-8-9-17(3)24-23-26-21-11-7-6-10-20(21)22(27-23)25-18-12-14-19(15-13-18)29(30)31/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H2,24,25,26,27)
InChIKeyOSMONFDUBXBRCP-UHFFFAOYSA-N
XLogP5.20
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.20
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

2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-fluorophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 134149762
N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
CID 2792715
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid
CID 131880768
2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine
CID 23818931
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236
1-N,1-N-diethyl-4-N-(2-methylquinolin-4-yl)pentane-1,4-diamine
CID 112810281
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
CID 45043343
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
CID 45043341
2-N-[5-(diethylamino)pentan-2-yl]-3-nitropyridine-2,6-diamine
CID 80772125
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
(4S)-1-N,1-N-diethyl-4-N-quinolin-2-ylpentane-1,4-diamine
CID 36691119

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine (CID 12703358) is 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine is CCN(CC)CCCC(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1.
What is the InChIKey of 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine?
The InChIKey is OSMONFDUBXBRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-28(5-2)16-8-9-17(3)24-23-26-21-11-7-6-10-20(21)22(27-23)25-18-12-14-19(15-13-18)29(30)31/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine?
2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine has a molecular weight of 422.53 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 12703358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).