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

C17H20N4S — CID 46889390

IUPAC4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCCCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIInChI=1S/C17H20N4S/c1-3-4-13(18)11-5-6-15-12(9-11)10(2)16(22-15)14-7-8-20-17(19)21-14/h5-9,13H,3-4,18H2,1-2H3,(H2,19,20,21)
InChIKeyPOPPTVCPKRFFPU-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.05
Rot. Bonds4

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

4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889390) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889390
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCCCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIInChI=1S/C17H20N4S/c1-3-4-13(18)11-5-6-15-12(9-11)10(2)16(22-15)14-7-8-20-17(19)21-14/h5-9,13H,3-4,18H2,1-2H3,(H2,19,20,21)
InChIKeyPOPPTVCPKRFFPU-UHFFFAOYSA-N
XLogP4.05
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889390) is 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is CCCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1.
What is the InChIKey of 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is POPPTVCPKRFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-3-4-13(18)11-5-6-15-12(9-11)10(2)16(22-15)14-7-8-20-17(19)21-14/h5-9,13H,3-4,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 312.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).