4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

C9H8ClF4IN2O — CID 103473568

IUPAC4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCc1nc(COCC(F)(F)C(F)F)nc(Cl)c1I
InChIInChI=1S/C9H8ClF4IN2O/c1-4-6(15)7(10)17-5(16-4)2-18-3-9(13,14)8(11)12/h8H,2-3H2,1H3
InChIKeyYKSPHMGAOKILMO-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.46
Rot. Bonds5

About 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine

4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (PubChem CID 103473568) has the molecular formula C9H8ClF4IN2O and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
PubChem CID103473568
Molecular FormulaC9H8ClF4IN2O
Molecular Weight398.53 g/mol
Exact Mass397.93
IUPAC Name4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
SMILESCc1nc(COCC(F)(F)C(F)F)nc(Cl)c1I
InChIInChI=1S/C9H8ClF4IN2O/c1-4-6(15)7(10)17-5(16-4)2-18-3-9(13,14)8(11)12/h8H,2-3H2,1H3
InChIKeyYKSPHMGAOKILMO-UHFFFAOYSA-N
XLogP3.46
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476257
4-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473589
4,6-dichloro-5-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473554
4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline
CID 103473539
4-amino-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxamide
CID 103477251
5-iodo-6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476348
6-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476333
4-chloro-6-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473601
5-bromo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476292
ethyl 4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxylate
CID 103476111
6-tert-butyl-N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476186
2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472963

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine (CID 103473568) is 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is Cc1nc(COCC(F)(F)C(F)F)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
The InChIKey is YKSPHMGAOKILMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF4IN2O/c1-4-6(15)7(10)17-5(16-4)2-18-3-9(13,14)8(11)12/h8H,2-3H2,1H3.
What are the key properties of 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine?
4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine has a molecular weight of 398.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine is sourced from PubChem (CID 103473568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).