2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one

C16H14F6IN3O — CID 162547924

IUPAC2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one
SMILESCCn1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(C)I)cc1=O
InChIInChI=1S/C16H14F6IN3O/c1-3-26-13(27)7-11(8(2)23)24-14(26)25-12-6-9(15(17,18)19)4-5-10(12)16(20,21)22/h4-8H,3H2,1-2H3,(H,24,25)
InChIKeyNFDOJCVKRTZUJI-UHFFFAOYSA-N
MW505.20 g/mol
LogP5.54
Rot. Bonds4

About 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one

2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one (PubChem CID 162547924) has the molecular formula C16H14F6IN3O and a molecular weight of 505.20 g/mol. Its IUPAC name is 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one
PubChem CID162547924
Molecular FormulaC16H14F6IN3O
Molecular Weight505.20 g/mol
Exact Mass505.01
IUPAC Name2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one
SMILESCCn1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(C)I)cc1=O
InChIInChI=1S/C16H14F6IN3O/c1-3-26-13(27)7-11(8(2)23)24-14(26)25-12-6-9(15(17,18)19)4-5-10(12)16(20,21)22/h4-8H,3H2,1-2H3,(H,24,25)
InChIKeyNFDOJCVKRTZUJI-UHFFFAOYSA-N
XLogP5.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.20
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549220
2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 18549221
2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 159250957
2-(2,5-dichloroanilino)-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549210
2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907719
2-[2,5-bis(trifluoromethyl)anilino]phenol
CID 155290288
2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549230
2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
CID 159105148
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 60586531
1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 59177162
2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907501
[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid
CID 68886779

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one (CID 162547924) is 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one is CCn1c(Nc2cc(C(F)(F)F)ccc2C(F)(F)F)nc(C(C)I)cc1=O.
What is the InChIKey of 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one?
The InChIKey is NFDOJCVKRTZUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6IN3O/c1-3-26-13(27)7-11(8(2)23)24-14(26)25-12-6-9(15(17,18)19)4-5-10(12)16(20,21)22/h4-8H,3H2,1-2H3,(H,24,25).
What are the key properties of 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one?
2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one has a molecular weight of 505.20 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(trifluoromethyl)anilino]-3-ethyl-6-(1-iodoethyl)pyrimidin-4-one is sourced from PubChem (CID 162547924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).