5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine

C14H16IN3OS — CID 66296431

IUPAC5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCNc1nc(-c2ccc(SC)cc2)nc(COC)c1I
InChIInChI=1S/C14H16IN3OS/c1-16-14-12(15)11(8-19-2)17-13(18-14)9-4-6-10(20-3)7-5-9/h4-7H,8H2,1-3H3,(H,16,17,18)
InChIKeyPRGSNUNVODWXDI-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.66
Rot. Bonds5

About 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine

5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine (PubChem CID 66296431) has the molecular formula C14H16IN3OS and a molecular weight of 401.27 g/mol. Its IUPAC name is 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
PubChem CID66296431
Molecular FormulaC14H16IN3OS
Molecular Weight401.27 g/mol
Exact Mass401.01
IUPAC Name5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCNc1nc(-c2ccc(SC)cc2)nc(COC)c1I
InChIInChI=1S/C14H16IN3OS/c1-16-14-12(15)11(8-19-2)17-13(18-14)9-4-6-10(20-3)7-5-9/h4-7H,8H2,1-3H3,(H,16,17,18)
InChIKeyPRGSNUNVODWXDI-UHFFFAOYSA-N
XLogP3.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-(methoxymethyl)-N-methyl-2-pyrimidin-4-ylpyrimidin-4-amine
CID 66302829
5-bromo-2-(4-bromophenyl)-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66299387
2-(4-fluoro-2-methylphenyl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 81277426
5-iodo-6-(methoxymethyl)-2-(6-methoxy-2-pyridinyl)-N-methylpyrimidin-4-amine
CID 103348437
2-[(2-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66303641
2-(2,4-dichlorophenyl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66297973
5-bromo-N,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 66304226
2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 106849572
2-(3-chloro-2-pyridinyl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 103445159
2-(1-benzofuran-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66302004
2-[(2,4-difluorophenyl)methyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66302417
6-ethyl-5-iodo-2-[2-(methoxymethyl)phenyl]-N-methylpyrimidin-4-amine
CID 66295420

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine (CID 66296431) is 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine is CNc1nc(-c2ccc(SC)cc2)nc(COC)c1I.
What is the InChIKey of 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The InChIKey is PRGSNUNVODWXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3OS/c1-16-14-12(15)11(8-19-2)17-13(18-14)9-4-6-10(20-3)7-5-9/h4-7H,8H2,1-3H3,(H,16,17,18).
What are the key properties of 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine has a molecular weight of 401.27 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66296431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).