4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine

C10H11ClF3IN2 — CID 66292573

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine
SMILESCC(C)(C)c1nc(CC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C10H11ClF3IN2/c1-9(2,3)7-6(15)8(11)17-5(16-7)4-10(12,13)14/h4H2,1-3H3
InChIKeyPDLUVBPHODLWDT-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.14
Rot. Bonds1

About 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine

4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine (PubChem CID 66292573) has the molecular formula C10H11ClF3IN2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine
PubChem CID66292573
Molecular FormulaC10H11ClF3IN2
Molecular Weight378.56 g/mol
Exact Mass377.96
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine
SMILESCC(C)(C)c1nc(CC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C10H11ClF3IN2/c1-9(2,3)7-6(15)8(11)17-5(16-7)4-10(12,13)14/h4H2,1-3H3
InChIKeyPDLUVBPHODLWDT-UHFFFAOYSA-N
XLogP4.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidine
CID 66293865
4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine
CID 66295033
4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine
CID 66294823
4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine
CID 116706468
6-tert-butyl-2-(2,2-dimethylpropyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 66298625
5-iodo-6-methyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 66307691
4,6-dichloro-5-(3-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrimidine
CID 79416729
4-tert-butyl-6-chloro-2-(3-fluorophenyl)-5-iodopyrimidine
CID 66294824
4-chloro-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61392950
4-tert-butyl-6-chloro-2-(2,4-dichlorophenyl)-5-iodopyrimidine
CID 66314197
4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine
CID 66294614
4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
CID 79954743

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine (CID 66292573) is 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine is CC(C)(C)c1nc(CC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine?
The InChIKey is PDLUVBPHODLWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3IN2/c1-9(2,3)7-6(15)8(11)17-5(16-7)4-10(12,13)14/h4H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine has a molecular weight of 378.56 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine is sourced from PubChem (CID 66292573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).