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

C21H20N4OS — CID 24878503

IUPAC4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-4-3-5-15(10-13)26-2)6-7-18(16)27-20(12)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
InChIKeyLIRJSHARPOXCLR-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.31
Rot. Bonds4

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

4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24878503) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24878503
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-4-3-5-15(10-13)26-2)6-7-18(16)27-20(12)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
InChIKeyLIRJSHARPOXCLR-UHFFFAOYSA-N
XLogP4.31
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24878503) is 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is COc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is LIRJSHARPOXCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-4-3-5-15(10-13)26-2)6-7-18(16)27-20(12)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 376.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino-(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24878503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).