2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol

C14H16N4O3 — CID 114630070

IUPAC2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H16N4O3/c1-14(2)11(6-12(14)19)17-13-9-5-8(18(20)21)3-4-10(9)15-7-16-13/h3-5,7,11-12,19H,6H2,1-2H3,(H,15,16,17)
InChIKeyYWJJYDWPVDFRKG-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.11
Rot. Bonds3

About 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol

2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol (PubChem CID 114630070) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol
PubChem CID114630070
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H16N4O3/c1-14(2)11(6-12(14)19)17-13-9-5-8(18(20)21)3-4-10(9)15-7-16-13/h3-5,7,11-12,19H,6H2,1-2H3,(H,15,16,17)
InChIKeyYWJJYDWPVDFRKG-UHFFFAOYSA-N
XLogP2.11
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.11
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

3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571
N-(2-methylpiperidin-3-yl)-6-nitroquinazolin-4-amine
CID 114695488
N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine
CID 106996165
N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine
CID 64589275
6-methyl-N-(5-nitro-2,3-dihydro-1H-inden-2-yl)quinazolin-4-amine
CID 144711397
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
3-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
CID 114632957
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 104952878
(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 79247487
3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
CID 64586849

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol (CID 114630070) is 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol is CC1(C)C(O)CC1Nc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol?
The InChIKey is YWJJYDWPVDFRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-14(2)11(6-12(14)19)17-13-9-5-8(18(20)21)3-4-10(9)15-7-16-13/h3-5,7,11-12,19H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol?
2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol has a molecular weight of 288.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol is sourced from PubChem (CID 114630070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).