2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one

C14H18N4O4 — CID 137048480

IUPAC2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
SMILESCC[C@H](CCO)CNc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C14H18N4O4/c1-2-9(5-6-19)8-15-14-16-12-4-3-10(18(21)22)7-11(12)13(20)17-14/h3-4,7,9,19H,2,5-6,8H2,1H3,(H2,15,16,17,20)/t9-/m1/s1
InChIKeyDWKCRAYMQSQZFL-SECBINFHSA-N
MW306.32 g/mol
LogP1.65
Rot. Bonds7

About 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one

2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137048480) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
PubChem CID137048480
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
SMILESCC[C@H](CCO)CNc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C14H18N4O4/c1-2-9(5-6-19)8-15-14-16-12-4-3-10(18(21)22)7-11(12)13(20)17-14/h3-4,7,9,19H,2,5-6,8H2,1H3,(H2,15,16,17,20)/t9-/m1/s1
InChIKeyDWKCRAYMQSQZFL-SECBINFHSA-N
XLogP1.65
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.65
H-Bond Donors ≤ 53
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-amino-2-[(2-ethyl-4-hydroxybutyl)amino]-3H-quinazolin-4-one
CID 136809168
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
CID 135932530
N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide
CID 135445504
6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one
CID 136539746
3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol
CID 106171761
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 66106875
3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
CID 112698378
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
CID 81138189
(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
CID 122062755

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one (CID 137048480) is 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one is CC[C@H](CCO)CNc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1.
What is the InChIKey of 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is DWKCRAYMQSQZFL-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-2-9(5-6-19)8-15-14-16-12-4-3-10(18(21)22)7-11(12)13(20)17-14/h3-4,7,9,19H,2,5-6,8H2,1H3,(H2,15,16,17,20)/t9-/m1/s1.
What are the key properties of 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one?
2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 306.32 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137048480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).