4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine

C15H15ClFIN2S — CID 66295033

IUPAC4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine
SMILESCC(C)(C)c1nc(CSc2cccc(F)c2)nc(Cl)c1I
InChIInChI=1S/C15H15ClFIN2S/c1-15(2,3)13-12(18)14(16)20-11(19-13)8-21-10-6-4-5-9(17)7-10/h4-7H,8H2,1-3H3
InChIKeyDYLRFUHAYGWMQI-UHFFFAOYSA-N
MW436.72 g/mol
LogP5.46
Rot. Bonds3

About 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine

4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine (PubChem CID 66295033) has the molecular formula C15H15ClFIN2S and a molecular weight of 436.72 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine
PubChem CID66295033
Molecular FormulaC15H15ClFIN2S
Molecular Weight436.72 g/mol
Exact Mass435.97
IUPAC Name4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine
SMILESCC(C)(C)c1nc(CSc2cccc(F)c2)nc(Cl)c1I
InChIInChI=1S/C15H15ClFIN2S/c1-15(2,3)13-12(18)14(16)20-11(19-13)8-21-10-6-4-5-9(17)7-10/h4-7H,8H2,1-3H3
InChIKeyDYLRFUHAYGWMQI-UHFFFAOYSA-N
XLogP5.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66073080
4-tert-butyl-6-chloro-2-(3-fluorophenyl)-5-iodopyrimidine
CID 66294824
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
[6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66072321
2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66305382
4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine
CID 66292997
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
4-tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethyl)pyrimidine
CID 66292573
6-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66072317
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 66071908
N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66071099

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine (CID 66295033) is 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine is CC(C)(C)c1nc(CSc2cccc(F)c2)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine?
The InChIKey is DYLRFUHAYGWMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFIN2S/c1-15(2,3)13-12(18)14(16)20-11(19-13)8-21-10-6-4-5-9(17)7-10/h4-7H,8H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine?
4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine has a molecular weight of 436.72 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine is sourced from PubChem (CID 66295033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).