2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine

C15H17ClIN3S — CID 66298176

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(Cl)cc2)nc(C(C)C)c1I
InChIInChI=1S/C15H17ClIN3S/c1-9(2)14-13(17)15(18-3)20-12(19-14)8-21-11-6-4-10(16)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19,20)
InChIKeyWVMQVVCTERWKJO-UHFFFAOYSA-N
MW433.75 g/mol
LogP5.19
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine

2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66298176) has the molecular formula C15H17ClIN3S and a molecular weight of 433.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
PubChem CID66298176
Molecular FormulaC15H17ClIN3S
Molecular Weight433.75 g/mol
Exact Mass432.99
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(Cl)cc2)nc(C(C)C)c1I
InChIInChI=1S/C15H17ClIN3S/c1-9(2)14-13(17)15(18-3)20-12(19-14)8-21-11-6-4-10(16)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19,20)
InChIKeyWVMQVVCTERWKJO-UHFFFAOYSA-N
XLogP5.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.75
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine (CID 66298176) is 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine is CNc1nc(CSc2ccc(Cl)cc2)nc(C(C)C)c1I.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is WVMQVVCTERWKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClIN3S/c1-9(2)14-13(17)15(18-3)20-12(19-14)8-21-11-6-4-10(16)5-7-11/h4-7,9H,8H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 433.75 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66298176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).