6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione

C12H14N4O5 — CID 141131485

IUPAC6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione
SMILESCC(C)(CO)Nc1cc2c(=O)[nH]c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O5/c1-12(2,5-17)15-8-3-6-7(4-9(8)16(20)21)13-11(19)14-10(6)18/h3-4,15,17H,5H2,1-2H3,(H2,13,14,18,19)
InChIKeyIGRNGCKJICMWDP-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.31
Rot. Bonds4

About 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione

6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione (PubChem CID 141131485) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione
PubChem CID141131485
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione
SMILESCC(C)(CO)Nc1cc2c(=O)[nH]c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O5/c1-12(2,5-17)15-8-3-6-7(4-9(8)16(20)21)13-11(19)14-10(6)18/h3-4,15,17H,5H2,1-2H3,(H2,13,14,18,19)
InChIKeyIGRNGCKJICMWDP-UHFFFAOYSA-N
XLogP0.31
TPSA141.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.31
H-Bond Donors ≤ 54
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

6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione
CID 141131506
2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 22707612
7-nitro-1H-quinazoline-2,4-dione
CID 3398113
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione (CID 141131485) is 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione is CC(C)(CO)Nc1cc2c(=O)[nH]c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione?
The InChIKey is IGRNGCKJICMWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-12(2,5-17)15-8-3-6-7(4-9(8)16(20)21)13-11(19)14-10(6)18/h3-4,15,17H,5H2,1-2H3,(H2,13,14,18,19).
What are the key properties of 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione?
6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione has a molecular weight of 294.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 141131485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).