2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C14H7ClF6N4O3 — CID 139907600

IUPAC2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O
InChIInChI=1S/C14H7ClF6N4O3/c1-2-24-10(26)5-9(14(19,20)21)22-12(24)23-11-7(15)3-6(13(16,17)18)4-8(11)25(27)28/h2-5H,1H2,(H,22,23)
InChIKeySHZJASGACKQMBR-UHFFFAOYSA-N
MW428.68 g/mol
LogP4.69
Rot. Bonds4

About 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907600) has the molecular formula C14H7ClF6N4O3 and a molecular weight of 428.68 g/mol. Its IUPAC name is 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907600
Molecular FormulaC14H7ClF6N4O3
Molecular Weight428.68 g/mol
Exact Mass428.01
IUPAC Name2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O
InChIInChI=1S/C14H7ClF6N4O3/c1-2-24-10(26)5-9(14(19,20)21)22-12(24)23-11-7(15)3-6(13(16,17)18)4-8(11)25(27)28/h2-5H,1H2,(H,22,23)
InChIKeySHZJASGACKQMBR-UHFFFAOYSA-N
XLogP4.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
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

2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907699
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one
CID 19821793
methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate
CID 19915812
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 70120337
1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one
CID 19915805
2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907719
5-chloro-2-[2-chloro-5-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907579
1-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazine
CID 141239612
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139907600) is 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(Nc2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is SHZJASGACKQMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF6N4O3/c1-2-24-10(26)5-9(14(19,20)21)22-12(24)23-11-7(15)3-6(13(16,17)18)4-8(11)25(27)28/h2-5H,1H2,(H,22,23).
What are the key properties of 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 428.68 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).