2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide

C22H26N6O3 — CID 174785088

IUPAC2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide
SMILESCCCC(N)C(=O)N(CCC)c1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C22H26N6O3/c1-3-5-19(23)22(29)27(12-4-2)16-8-6-15(7-9-16)26-21-18-13-17(28(30)31)10-11-20(18)24-14-25-21/h6-11,13-14,19H,3-5,12,23H2,1-2H3,(H,24,25,26)
InChIKeyMOMOHJAGRVXBTM-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.15
Rot. Bonds9

About 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide

2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide (PubChem CID 174785088) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide.

Molecular Properties

Compound Name2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide
PubChem CID174785088
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide
SMILESCCCC(N)C(=O)N(CCC)c1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C22H26N6O3/c1-3-5-19(23)22(29)27(12-4-2)16-8-6-15(7-9-16)26-21-18-13-17(28(30)31)10-11-20(18)24-14-25-21/h6-11,13-14,19H,3-5,12,23H2,1-2H3,(H,24,25,26)
InChIKeyMOMOHJAGRVXBTM-UHFFFAOYSA-N
XLogP4.15
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.15
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

N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
N-(2-aminophenyl)-4-[(6-nitroquinazolin-4-yl)amino]benzamide
CID 71470924
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
CID 64586849
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 66106875
N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide
CID 72737073
2-[(6-nitroquinazolin-4-yl)-propylamino]ethanol
CID 64588684
3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine
CID 65191719
(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 79247487
N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23366741

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide?
The IUPAC name of 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide (CID 174785088) is 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide.
What is the SMILES notation for 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide?
The canonical SMILES for 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide is CCCC(N)C(=O)N(CCC)c1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide?
The InChIKey is MOMOHJAGRVXBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-3-5-19(23)22(29)27(12-4-2)16-8-6-15(7-9-16)26-21-18-13-17(28(30)31)10-11-20(18)24-14-25-21/h6-11,13-14,19H,3-5,12,23H2,1-2H3,(H,24,25,26).
What are the key properties of 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide?
2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide has a molecular weight of 422.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]-N-propylpentanamide is sourced from PubChem (CID 174785088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).