4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde

C12H13F3N6O10S2 — CID 159762975

IUPAC4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde
SMILESCSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1.CSc1nc(O)cc(=O)[nH]1.O=CC(F)(F)F.O=[N+]([O-])O
InChIInChI=1S/C5H5N3O4S.C5H6N2O2S.C2HF3O.HNO3/c1-13-5-6-3(9)2(8(11)12)4(10)7-5;1-10-5-6-3(8)2-4(9)7-5;3-2(4,5)1-6;2-1(3)4/h1H3,(H2,6,7,9,10);2H,1H3,(H2,6,7,8,9);1H;(H,2,3,4)
InChIKeyXAHKZOOYGXJHHH-UHFFFAOYSA-N
MW522.40 g/mol
LogP0.70
Rot. Bonds3

About 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde

4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159762975) has the molecular formula C12H13F3N6O10S2 and a molecular weight of 522.40 g/mol. Its IUPAC name is 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde
PubChem CID159762975
Molecular FormulaC12H13F3N6O10S2
Molecular Weight522.40 g/mol
Exact Mass522.01
IUPAC Name4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde
SMILESCSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1.CSc1nc(O)cc(=O)[nH]1.O=CC(F)(F)F.O=[N+]([O-])O
InChIInChI=1S/C5H5N3O4S.C5H6N2O2S.C2HF3O.HNO3/c1-13-5-6-3(9)2(8(11)12)4(10)7-5;1-10-5-6-3(8)2-4(9)7-5;3-2(4,5)1-6;2-1(3)4/h1H3,(H2,6,7,9,10);2H,1H3,(H2,6,7,8,9);1H;(H,2,3,4)
InChIKeyXAHKZOOYGXJHHH-UHFFFAOYSA-N
XLogP0.70
TPSA255.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde 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

4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
CID 14893043
CID 70357325
CID 70357325
4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 159411716
3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid
CID 157300350
4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one
CID 20587221
4-(3,4-dihydroxy-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588896
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
CID 3471707
4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 68849980
4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;(3-nitrophenyl)-phenylmethanone
CID 174394434
4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
CID 92929386
6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one
CID 171984439
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde (CID 159762975) is 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde is CSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1.CSc1nc(O)cc(=O)[nH]1.O=CC(F)(F)F.O=[N+]([O-])O.
What is the InChIKey of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is XAHKZOOYGXJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4S.C5H6N2O2S.C2HF3O.HNO3/c1-13-5-6-3(9)2(8(11)12)4(10)7-5;1-10-5-6-3(8)2-4(9)7-5;3-2(4,5)1-6;2-1(3)4/h1H3,(H2,6,7,9,10);2H,1H3,(H2,6,7,8,9);1H;(H,2,3,4).
What are the key properties of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde?
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 522.40 g/mol, XLogP of 0.70, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159762975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).