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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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
(1S,4S)-2-(5-(benzo[b]thiophen-5-yl)pyrimidin-2-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 46890828
4-(Pyrimidin-2-ylamino)-1-benzothiophene-2-carboximidamide
CID 9838290
N-(3-methylphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14347006
5-chloro-6-ethyl-N-[1-(3-methylbenzothiophen-2-yl)ethyl]pyrimidin-4-amine
CID 16076206
(3-Imidazol-1-yl-propyl)-{6-[4-(2-isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-amine
CID 21906751
4-(5-Benzyl-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878396
4-[[4-[4-(1-Benzothiophen-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 126624548
4-[5-(1-benzothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206995
N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CID 939444
4-(5-Chloro-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 2824220
5-[4-(dimethylamino)phenyl]-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3234513

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).