3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol

C13H16N4O3 — CID 66106875

IUPAC3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
SMILESCC(CCO)CNc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16N4O3/c1-9(4-5-18)7-14-13-11-6-10(17(19)20)2-3-12(11)15-8-16-13/h2-3,6,8-9,18H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyZZMLBSZCWLBVMF-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.97
Rot. Bonds6

About 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol

3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol (PubChem CID 66106875) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
PubChem CID66106875
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
SMILESCC(CCO)CNc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16N4O3/c1-9(4-5-18)7-14-13-11-6-10(17(19)20)2-3-12(11)15-8-16-13/h2-3,6,8-9,18H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyZZMLBSZCWLBVMF-UHFFFAOYSA-N
XLogP1.97
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.97
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

(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 79247487
3-methyl-4-(quinazolin-4-ylamino)butan-1-ol
CID 66106208
3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
CID 64586849
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
CID 64584908
3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine
CID 65191719
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
2-[(6-nitroquinazolin-4-yl)amino]ethanesulfonamide
CID 64584909
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
The IUPAC name of 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol (CID 66106875) is 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol is CC(CCO)CNc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
The InChIKey is ZZMLBSZCWLBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(4-5-18)7-14-13-11-6-10(17(19)20)2-3-12(11)15-8-16-13/h2-3,6,8-9,18H,4-5,7H2,1H3,(H,14,15,16).
What are the key properties of 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol has a molecular weight of 276.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 66106875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).