2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol

C12H14N4O5 — CID 107849416

IUPAC2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
SMILESO=[N+]([O-])c1ccc2ncnc(NC(CO)(CO)CO)c2c1
InChIInChI=1S/C12H14N4O5/c17-4-12(5-18,6-19)15-11-9-3-8(16(20)21)1-2-10(9)13-7-14-11/h1-3,7,17-19H,4-6H2,(H,13,14,15)
InChIKeyYZCFZGDKRYLGJT-UHFFFAOYSA-N
MW294.27 g/mol
LogP-0.33
Rot. Bonds6

About 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol

2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol (PubChem CID 107849416) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
PubChem CID107849416
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
SMILESO=[N+]([O-])c1ccc2ncnc(NC(CO)(CO)CO)c2c1
InChIInChI=1S/C12H14N4O5/c17-4-12(5-18,6-19)15-11-9-3-8(16(20)21)1-2-10(9)13-7-14-11/h1-3,7,17-19H,4-6H2,(H,13,14,15)
InChIKeyYZCFZGDKRYLGJT-UHFFFAOYSA-N
XLogP-0.33
TPSA141.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 79247487
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 66106875
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 64588867
3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
CID 64586849
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-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
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
2-[(6-aminoquinazolin-4-yl)amino]-2-ethylpropane-1,3-diol
CID 107864539

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol (CID 107849416) is 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol is O=[N+]([O-])c1ccc2ncnc(NC(CO)(CO)CO)c2c1.
What is the InChIKey of 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol?
The InChIKey is YZCFZGDKRYLGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c17-4-12(5-18,6-19)15-11-9-3-8(16(20)21)1-2-10(9)13-7-14-11/h1-3,7,17-19H,4-6H2,(H,13,14,15).
What are the key properties of 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol has a molecular weight of 294.27 g/mol, XLogP of -0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 107849416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).