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

C13H17ClN2OS — CID 43267662

IUPAC2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCCCCOCc1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H17ClN2OS/c1-4-5-6-17-7-10-15-12(14)11-8(2)9(3)18-13(11)16-10/h4-7H2,1-3H3
InChIKeyHTDSOGVSLIMPDU-UHFFFAOYSA-N
MW284.81 g/mol
LogP4.28
Rot. Bonds5

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

2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 43267662) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID43267662
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCCCCOCc1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C13H17ClN2OS/c1-4-5-6-17-7-10-15-12(14)11-8(2)9(3)18-13(11)16-10/h4-7H2,1-3H3
InChIKeyHTDSOGVSLIMPDU-UHFFFAOYSA-N
XLogP4.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine (CID 43267662) is 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine is CCCCOCc1nc(Cl)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is HTDSOGVSLIMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-4-5-6-17-7-10-15-12(14)11-8(2)9(3)18-13(11)16-10/h4-7H2,1-3H3.
What are the key properties of 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine?
2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 284.81 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 43267662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).