N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine

C15H15N3S2 — CID 61015866

IUPACN-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine
SMILESCc1nccc(CNC(c2cccs2)c2cccs2)n1
InChIInChI=1S/C15H15N3S2/c1-11-16-7-6-12(18-11)10-17-15(13-4-2-8-19-13)14-5-3-9-20-14/h2-9,15,17H,10H2,1H3
InChIKeyDAGJKQWKJDUWJY-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.79
Rot. Bonds5

About N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine

N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine (PubChem CID 61015866) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine
PubChem CID61015866
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC NameN-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine
SMILESCc1nccc(CNC(c2cccs2)c2cccs2)n1
InChIInChI=1S/C15H15N3S2/c1-11-16-7-6-12(18-11)10-17-15(13-4-2-8-19-13)14-5-3-9-20-14/h2-9,15,17H,10H2,1H3
InChIKeyDAGJKQWKJDUWJY-UHFFFAOYSA-N
XLogP3.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-N-[(2-methylpyrimidin-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 61016899
N-[(6-methyl-2-pyridinyl)methyl]-1,1-dithiophen-2-ylmethanamine
CID 62323365
1-(5-chlorothiophen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-1-thiophen-2-ylmethanamine
CID 62323529
N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine
CID 78998285
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,1-dithiophen-2-ylmethanamine
CID 61282963
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119131200
(1R)-1-(2-methylphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 81375119
1-phenyl-N-(pyrimidin-4-ylmethyl)-1-thiophen-2-ylmethanamine
CID 62749247
3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-1-phenylbutan-1-amine
CID 61017076
N-[(2-methylpyrimidin-4-yl)methyl]-1-phenylbutan-2-amine
CID 79008069
1-(3-methylpyrazin-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 102612485
5-methyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidin-2-amine
CID 63207972

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
The IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine (CID 61015866) is N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine.
What is the SMILES notation for N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
The canonical SMILES for N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine is Cc1nccc(CNC(c2cccs2)c2cccs2)n1.
What is the InChIKey of N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
The InChIKey is DAGJKQWKJDUWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-11-16-7-6-12(18-11)10-17-15(13-4-2-8-19-13)14-5-3-9-20-14/h2-9,15,17H,10H2,1H3.
What are the key properties of N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine has a molecular weight of 301.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine is sourced from PubChem (CID 61015866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).