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

C21H19N3OS — CID 24740244

IUPAC4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H19N3OS/c1-13-17-12-15(10-14-4-3-5-16(11-14)25-2)6-7-19(17)26-20(13)18-8-9-23-21(22)24-18/h3-9,11-12H,10H2,1-2H3,(H2,22,23,24)
InChIKeyZGNMLTMSLMGZKE-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.85
Rot. Bonds4

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

4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24740244) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24740244
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H19N3OS/c1-13-17-12-15(10-14-4-3-5-16(11-14)25-2)6-7-19(17)26-20(13)18-8-9-23-21(22)24-18/h3-9,11-12H,10H2,1-2H3,(H2,22,23,24)
InChIKeyZGNMLTMSLMGZKE-UHFFFAOYSA-N
XLogP4.85
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.85
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)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24740244) is 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is COc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is ZGNMLTMSLMGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13-17-12-15(10-14-4-3-5-16(11-14)25-2)6-7-19(17)26-20(13)18-8-9-23-21(22)24-18/h3-9,11-12H,10H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 361.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24740244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).