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

C16H18N4S — CID 46889389

IUPAC4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIInChI=1S/C16H18N4S/c1-3-12(17)10-4-5-14-11(8-10)9(2)15(21-14)13-6-7-19-16(18)20-13/h4-8,12H,3,17H2,1-2H3,(H2,18,19,20)
InChIKeyUAVAXHHYPYDOLL-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.66
Rot. Bonds3

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

4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889389) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889389
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIInChI=1S/C16H18N4S/c1-3-12(17)10-4-5-14-11(8-10)9(2)15(21-14)13-6-7-19-16(18)20-13/h4-8,12H,3,17H2,1-2H3,(H2,18,19,20)
InChIKeyUAVAXHHYPYDOLL-UHFFFAOYSA-N
XLogP3.66
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889389) is 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is CCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1.
What is the InChIKey of 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is UAVAXHHYPYDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-12(17)10-4-5-14-11(8-10)9(2)15(21-14)13-6-7-19-16(18)20-13/h4-8,12H,3,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 298.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).