6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

C22H21N3O2S — CID 53323184

IUPAC6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cc4ccccc4s3)nc(OC)n2)cc1
InChIInChI=1S/C22H21N3O2S/c1-26-17-9-7-15(8-10-17)11-12-23-21-14-18(24-22(25-21)27-2)20-13-16-5-3-4-6-19(16)28-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyGYWQFXDSZVIMIP-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.03
Rot. Bonds7

About 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (PubChem CID 53323184) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
PubChem CID53323184
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cc4ccccc4s3)nc(OC)n2)cc1
InChIInChI=1S/C22H21N3O2S/c1-26-17-9-7-15(8-10-17)11-12-23-21-14-18(24-22(25-21)27-2)20-13-16-5-3-4-6-19(16)28-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyGYWQFXDSZVIMIP-UHFFFAOYSA-N
XLogP5.03
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (CID 53323184) is 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is COc1ccc(CCNc2cc(-c3cc4ccccc4s3)nc(OC)n2)cc1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is GYWQFXDSZVIMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-26-17-9-7-15(8-10-17)11-12-23-21-14-18(24-22(25-21)27-2)20-13-16-5-3-4-6-19(16)28-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 391.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 53323184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).