4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one

C10H4ClF6N5O5 — CID 159411716

IUPAC4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C(F)(F)F)nc(Cl)c1[N+](=O)[O-].O=c1cc(O)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C5HClF3N3O3.C5H3F3N2O2/c6-2-1(12(14)15)3(13)11-4(10-2)5(7,8)9;6-5(7,8)4-9-2(11)1-3(12)10-4/h(H,10,11,13);1H,(H2,9,10,11,12)
InChIKeyLOQSGBPHDHBAGJ-UHFFFAOYSA-N
MW423.61 g/mol
LogP1.84
Rot. Bonds1

About 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one

4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 159411716) has the molecular formula C10H4ClF6N5O5 and a molecular weight of 423.61 g/mol. Its IUPAC name is 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID159411716
Molecular FormulaC10H4ClF6N5O5
Molecular Weight423.61 g/mol
Exact Mass422.98
IUPAC Name4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C(F)(F)F)nc(Cl)c1[N+](=O)[O-].O=c1cc(O)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C5HClF3N3O3.C5H3F3N2O2/c6-2-1(12(14)15)3(13)11-4(10-2)5(7,8)9;6-5(7,8)4-9-2(11)1-3(12)10-4/h(H,10,11,13);1H,(H2,9,10,11,12)
InChIKeyLOQSGBPHDHBAGJ-UHFFFAOYSA-N
XLogP1.84
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one
CID 15185014
6-chloro-N,N-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160863297
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
2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one
CID 159791105
4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole
CID 159332947
6-chloro-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
CID 135854584
2-chloro-4-(difluoromethyl)-3-nitro-6-(trifluoromethyl)pyridine
CID 118993647
4-hydroxy-2-(3-methoxypentan-3-yl)-1H-pyrimidin-6-one
CID 116745099
7-chloro-8-nitro-4-(trifluoromethyl)-1H-quinolin-2-one
CID 2794445
5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
CID 54698129
6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane
CID 165029211
6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
CID 135854587

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 159411716) is 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(C(F)(F)F)nc(Cl)c1[N+](=O)[O-].O=c1cc(O)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LOQSGBPHDHBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HClF3N3O3.C5H3F3N2O2/c6-2-1(12(14)15)3(13)11-4(10-2)5(7,8)9;6-5(7,8)4-9-2(11)1-3(12)10-4/h(H,10,11,13);1H,(H2,9,10,11,12).
What are the key properties of 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 423.61 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-2-(trifluoromethyl)-1H-pyrimidin-6-one;4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 159411716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).