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

C17H20N4S — CID 46889405

IUPAC4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)C(C)C)cc12
InChIInChI=1S/C17H20N4S/c1-9(2)15(18)11-4-5-14-12(8-11)10(3)16(22-14)13-6-7-20-17(19)21-13/h4-9,15H,18H2,1-3H3,(H2,19,20,21)
InChIKeyWVSYILHGODYJNY-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.90
Rot. Bonds3

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

4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889405) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889405
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)C(C)C)cc12
InChIInChI=1S/C17H20N4S/c1-9(2)15(18)11-4-5-14-12(8-11)10(3)16(22-14)13-6-7-20-17(19)21-13/h4-9,15H,18H2,1-3H3,(H2,19,20,21)
InChIKeyWVSYILHGODYJNY-UHFFFAOYSA-N
XLogP3.90
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889405) is 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)C(C)C)cc12.
What is the InChIKey of 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is WVSYILHGODYJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-9(2)15(18)11-4-5-14-12(8-11)10(3)16(22-14)13-6-7-20-17(19)21-13/h4-9,15H,18H2,1-3H3,(H2,19,20,21).
What are the key properties of 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 312.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).