N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine

C16H16N6S — CID 139421049

IUPACN-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine
SMILESC=C(c1cnc(Sc2ncccn2)n1C)N(C)c1cccnc1
InChIInChI=1S/C16H16N6S/c1-12(21(2)13-6-4-7-17-10-13)14-11-20-16(22(14)3)23-15-18-8-5-9-19-15/h4-11H,1H2,2-3H3
InChIKeyXTOOXGOWPUPKBI-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.86
Rot. Bonds5

About N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine

N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine (PubChem CID 139421049) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine
PubChem CID139421049
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC NameN-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine
SMILESC=C(c1cnc(Sc2ncccn2)n1C)N(C)c1cccnc1
InChIInChI=1S/C16H16N6S/c1-12(21(2)13-6-4-7-17-10-13)14-11-20-16(22(14)3)23-15-18-8-5-9-19-15/h4-11H,1H2,2-3H3
InChIKeyXTOOXGOWPUPKBI-UHFFFAOYSA-N
XLogP2.86
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine?
The IUPAC name of N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine (CID 139421049) is N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine.
What is the SMILES notation for N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine?
The canonical SMILES for N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine is C=C(c1cnc(Sc2ncccn2)n1C)N(C)c1cccnc1.
What is the InChIKey of N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine?
The InChIKey is XTOOXGOWPUPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-12(21(2)13-6-4-7-17-10-13)14-11-20-16(22(14)3)23-15-18-8-5-9-19-15/h4-11H,1H2,2-3H3.
What are the key properties of N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine?
N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine has a molecular weight of 324.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-methyl-2-pyrimidin-2-ylsulfanylimidazol-4-yl)ethenyl]pyridin-3-amine is sourced from PubChem (CID 139421049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).