N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

C20H16N4S2 — CID 10110093

IUPACN-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCSc1ccc(-c2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1
InChIInChI=1S/C20H16N4S2/c1-25-17-7-5-14(6-8-17)15-3-2-4-16(13-15)23-20-22-10-9-18(24-20)19-21-11-12-26-19/h2-13H,1H3,(H,22,23,24)
InChIKeyGTLWLXLUQKRKAE-UHFFFAOYSA-N
MW376.51 g/mol
LogP5.73
Rot. Bonds5

About N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 10110093) has the molecular formula C20H16N4S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID10110093
Molecular FormulaC20H16N4S2
Molecular Weight376.51 g/mol
Exact Mass376.08
IUPAC NameN-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCSc1ccc(-c2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1
InChIInChI=1S/C20H16N4S2/c1-25-17-7-5-14(6-8-17)15-3-2-4-16(13-15)23-20-22-10-9-18(24-20)19-21-11-12-26-19/h2-13H,1H3,(H,22,23,24)
InChIKeyGTLWLXLUQKRKAE-UHFFFAOYSA-N
XLogP5.73
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (CID 10110093) is N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is CSc1ccc(-c2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1.
What is the InChIKey of N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is GTLWLXLUQKRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S2/c1-25-17-7-5-14(6-8-17)15-3-2-4-16(13-15)23-20-22-10-9-18(24-20)19-21-11-12-26-19/h2-13H,1H3,(H,22,23,24).
What are the key properties of N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 376.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylsulfanylphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 10110093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).