4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

C15H21ClN2OS — CID 116740151

IUPAC4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCCOC(CC)(CC)c1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C15H21ClN2OS/c1-6-15(7-2,19-8-3)14-17-12(16)11-9(4)10(5)20-13(11)18-14/h6-8H2,1-5H3
InChIKeyQHBJZNQODNXPMN-UHFFFAOYSA-N
MW312.87 g/mol
LogP5.01
Rot. Bonds5

About 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 116740151) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID116740151
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCCOC(CC)(CC)c1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C15H21ClN2OS/c1-6-15(7-2,19-8-3)14-17-12(16)11-9(4)10(5)20-13(11)18-14/h6-8H2,1-5H3
InChIKeyQHBJZNQODNXPMN-UHFFFAOYSA-N
XLogP5.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.87
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
CID 61269033
4-chloro-2-(3-ethoxypentan-3-yl)-5-iodo-6-methylpyrimidine
CID 116746099
4-chloro-2-(methoxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146917
4-chloro-5,6-dimethyl-2-propylsulfanylthieno[2,3-d]pyrimidine
CID 82316401
N-butan-2-yl-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-amine
CID 82309488
10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116775387
4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 114211085
2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43267662
4-chloro-2-(2-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 115532938
4-chloro-5,6-dimethyl-2-(pentoxymethyl)thieno[2,3-d]pyrimidine
CID 43275113
5-bromo-4-chloro-2-(3-ethoxypentan-3-yl)-6-(2-methylpropyl)pyrimidine
CID 116746381
2-(2-methoxybutan-2-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 116775396

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (CID 116740151) is 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is CCOC(CC)(CC)c1nc(Cl)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is QHBJZNQODNXPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-6-15(7-2,19-8-3)14-17-12(16)11-9(4)10(5)20-13(11)18-14/h6-8H2,1-5H3.
What are the key properties of 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 312.87 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-ethoxypentan-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 116740151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).