5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine

C22H20N4S — CID 59607421

IUPAC5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine
SMILESCc1cccc(Cc2nccc(-c3ccc(NCc4ccccn4)s3)n2)c1
InChIInChI=1S/C22H20N4S/c1-16-5-4-6-17(13-16)14-21-24-12-10-19(26-21)20-8-9-22(27-20)25-15-18-7-2-3-11-23-18/h2-13,25H,14-15H2,1H3
InChIKeyXFFFMDRYNFOVHJ-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.11
Rot. Bonds6

About 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine

5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine (PubChem CID 59607421) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine.

Molecular Properties

Compound Name5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine
PubChem CID59607421
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine
SMILESCc1cccc(Cc2nccc(-c3ccc(NCc4ccccn4)s3)n2)c1
InChIInChI=1S/C22H20N4S/c1-16-5-4-6-17(13-16)14-21-24-12-10-19(26-21)20-8-9-22(27-20)25-15-18-7-2-3-11-23-18/h2-13,25H,14-15H2,1H3
InChIKeyXFFFMDRYNFOVHJ-UHFFFAOYSA-N
XLogP5.11
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine?
The IUPAC name of 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine (CID 59607421) is 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine.
What is the SMILES notation for 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine?
The canonical SMILES for 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine is Cc1cccc(Cc2nccc(-c3ccc(NCc4ccccn4)s3)n2)c1.
What is the InChIKey of 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine?
The InChIKey is XFFFMDRYNFOVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-16-5-4-6-17(13-16)14-21-24-12-10-19(26-21)20-8-9-22(27-20)25-15-18-7-2-3-11-23-18/h2-13,25H,14-15H2,1H3.
What are the key properties of 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine?
5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine has a molecular weight of 372.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine is sourced from PubChem (CID 59607421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).