4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

C20H17N3OS — CID 71130222

IUPAC4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C20H17N3OS/c1-12-16-11-14(13-4-3-5-15(10-13)24-2)6-7-18(16)25-19(12)17-8-9-22-20(21)23-17/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyCCOGWAULFFKZBG-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.92
Rot. Bonds3

About 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 71130222) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID71130222
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C20H17N3OS/c1-12-16-11-14(13-4-3-5-15(10-13)24-2)6-7-18(16)25-19(12)17-8-9-22-20(21)23-17/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyCCOGWAULFFKZBG-UHFFFAOYSA-N
XLogP4.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 71130222) is 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is COc1cccc(-c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is CCOGWAULFFKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-12-16-11-14(13-4-3-5-15(10-13)24-2)6-7-18(16)25-19(12)17-8-9-22-20(21)23-17/h3-11H,1-2H3,(H2,21,22,23).
What are the key properties of 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 347.44 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 71130222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).