(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol

C13H16N4O3 — CID 79247487

IUPAC(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16N4O3/c1-8(2)12(6-18)16-13-10-5-9(17(19)20)3-4-11(10)14-7-15-13/h3-5,7-8,12,18H,6H2,1-2H3,(H,14,15,16)/t12-/m1/s1
InChIKeyYNFYVYPUKQMRKQ-GFCCVEGCSA-N
MW276.30 g/mol
LogP1.97
Rot. Bonds5

About (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol

(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol (PubChem CID 79247487) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
PubChem CID79247487
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16N4O3/c1-8(2)12(6-18)16-13-10-5-9(17(19)20)3-4-11(10)14-7-15-13/h3-5,7-8,12,18H,6H2,1-2H3,(H,14,15,16)/t12-/m1/s1
InChIKeyYNFYVYPUKQMRKQ-GFCCVEGCSA-N
XLogP1.97
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol (CID 79247487) is (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol is CC(C)[C@@H](CO)Nc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
The InChIKey is YNFYVYPUKQMRKQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)12(6-18)16-13-10-5-9(17(19)20)3-4-11(10)14-7-15-13/h3-5,7-8,12,18H,6H2,1-2H3,(H,14,15,16)/t12-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol?
(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol has a molecular weight of 276.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 79247487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).