4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine

C15H16ClIN2S — CID 66292619

IUPAC4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine
SMILESCc1ccc(SCc2nc(Cl)c(I)c(C(C)C)n2)cc1
InChIInChI=1S/C15H16ClIN2S/c1-9(2)14-13(17)15(16)19-12(18-14)8-20-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyAHLRCWGMNLCEKX-UHFFFAOYSA-N
MW418.73 g/mol
LogP5.46
Rot. Bonds4

About 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine

4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine (PubChem CID 66292619) has the molecular formula C15H16ClIN2S and a molecular weight of 418.73 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine
PubChem CID66292619
Molecular FormulaC15H16ClIN2S
Molecular Weight418.73 g/mol
Exact Mass417.98
IUPAC Name4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine
SMILESCc1ccc(SCc2nc(Cl)c(I)c(C(C)C)n2)cc1
InChIInChI=1S/C15H16ClIN2S/c1-9(2)14-13(17)15(16)19-12(18-14)8-20-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyAHLRCWGMNLCEKX-UHFFFAOYSA-N
XLogP5.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine (CID 66292619) is 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine is Cc1ccc(SCc2nc(Cl)c(I)c(C(C)C)n2)cc1.
What is the InChIKey of 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine?
The InChIKey is AHLRCWGMNLCEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN2S/c1-9(2)14-13(17)15(16)19-12(18-14)8-20-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine?
4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine has a molecular weight of 418.73 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66292619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).