4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine

C15H21ClN2OS — CID 62188659

IUPAC4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine
SMILESCCCCCCCCOCc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C15H21ClN2OS/c1-2-3-4-5-6-7-9-19-11-13-17-14(16)12-8-10-20-15(12)18-13/h8,10H,2-7,9,11H2,1H3
InChIKeyYULYCGFRYUMEPD-UHFFFAOYSA-N
MW312.87 g/mol
LogP5.22
Rot. Bonds9

About 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine

4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine (PubChem CID 62188659) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine
PubChem CID62188659
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine
SMILESCCCCCCCCOCc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C15H21ClN2OS/c1-2-3-4-5-6-7-9-19-11-13-17-14(16)12-8-10-20-15(12)18-13/h8,10H,2-7,9,11H2,1H3
InChIKeyYULYCGFRYUMEPD-UHFFFAOYSA-N
XLogP5.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.87
LogP ≤ 55.22
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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Related Compounds

2-(heptoxymethyl)thieno[2,3-d]pyrimidin-4-amine
CID 62193252
N-methyl-2-(pentoxymethyl)thieno[2,3-d]pyrimidin-4-amine
CID 62194153
[2-(2-butoxyethoxymethyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 62244700
4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine
CID 63220809
4-chloro-5,6-dimethyl-2-(pentoxymethyl)thieno[2,3-d]pyrimidine
CID 43275113
2-(bromomethyl)-4-chlorothieno[2,3-d]pyrimidine
CID 119088627
4-chloro-2-[(2-methylphenoxy)methyl]thieno[2,3-d]pyrimidine
CID 62188989
4-chloro-2-[(4-chloro-3,5-dimethylphenoxy)methyl]thieno[2,3-d]pyrimidine
CID 63479626
2-(4-methylpentoxymethyl)-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 62193587
4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine
CID 63480590
2,6-dichloro-3-(octoxymethyl)pyridine
CID 106994491
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]thieno[2,3-d]pyrimidine
CID 62187776

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine (CID 62188659) is 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine is CCCCCCCCOCc1nc(Cl)c2ccsc2n1.
What is the InChIKey of 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine?
The InChIKey is YULYCGFRYUMEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-2-3-4-5-6-7-9-19-11-13-17-14(16)12-8-10-20-15(12)18-13/h8,10H,2-7,9,11H2,1H3.
What are the key properties of 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine?
4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine has a molecular weight of 312.87 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(octoxymethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 62188659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).