N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

C20H18N4O2S2 — CID 44522322

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(-c3ccsc3)c(-c3nccs3)n2)cc1OC
InChIInChI=1S/C20H18N4O2S2/c1-25-16-4-3-13(9-17(16)26-2)10-22-20-23-11-15(14-5-7-27-12-14)18(24-20)19-21-6-8-28-19/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)
InChIKeyRGHAAZYHJYQVSI-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.96
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (PubChem CID 44522322) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
PubChem CID44522322
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(-c3ccsc3)c(-c3nccs3)n2)cc1OC
InChIInChI=1S/C20H18N4O2S2/c1-25-16-4-3-13(9-17(16)26-2)10-22-20-23-11-15(14-5-7-27-12-14)18(24-20)19-21-6-8-28-19/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)
InChIKeyRGHAAZYHJYQVSI-UHFFFAOYSA-N
XLogP4.96
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (CID 44522322) is N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is COc1ccc(CNc2ncc(-c3ccsc3)c(-c3nccs3)n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The InChIKey is RGHAAZYHJYQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-25-16-4-3-13(9-17(16)26-2)10-22-20-23-11-15(14-5-7-27-12-14)18(24-20)19-21-6-8-28-19/h3-9,11-12H,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine has a molecular weight of 410.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is sourced from PubChem (CID 44522322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).