5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine

C16H20IN3S — CID 66306920

IUPAC5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CSc2cccc(C)c2)nc(C)c1I
InChIInChI=1S/C16H20IN3S/c1-4-8-18-16-15(17)12(3)19-14(20-16)10-21-13-7-5-6-11(2)9-13/h5-7,9H,4,8,10H2,1-3H3,(H,18,19,20)
InChIKeyPSNVUIOIIPALPI-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.81
Rot. Bonds6

About 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine

5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine (PubChem CID 66306920) has the molecular formula C16H20IN3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine
PubChem CID66306920
Molecular FormulaC16H20IN3S
Molecular Weight413.33 g/mol
Exact Mass413.04
IUPAC Name5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(CSc2cccc(C)c2)nc(C)c1I
InChIInChI=1S/C16H20IN3S/c1-4-8-18-16-15(17)12(3)19-14(20-16)10-21-13-7-5-6-11(2)9-13/h5-7,9H,4,8,10H2,1-3H3,(H,18,19,20)
InChIKeyPSNVUIOIIPALPI-UHFFFAOYSA-N
XLogP4.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305523
5-iodo-N,6-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66306900
2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-N-propylpyrimidin-4-amine
CID 66070670
[5-fluoro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66086639
5-iodo-6-methyl-2-[(4-methylphenyl)methyl]-N-propylpyrimidin-4-amine
CID 66306718
5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305916
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
2-(2,5-dimethylphenyl)-5-iodo-6-methyl-N-propylpyrimidin-4-amine
CID 66297674
N-ethyl-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66087621
4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66087152
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethylpyrimidin-4-amine
CID 66070669
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine?
The IUPAC name of 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine (CID 66306920) is 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine is CCCNc1nc(CSc2cccc(C)c2)nc(C)c1I.
What is the InChIKey of 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine?
The InChIKey is PSNVUIOIIPALPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3S/c1-4-8-18-16-15(17)12(3)19-14(20-16)10-21-13-7-5-6-11(2)9-13/h5-7,9H,4,8,10H2,1-3H3,(H,18,19,20).
What are the key properties of 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine?
5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine has a molecular weight of 413.33 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66306920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).