N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine

C16H16ClN3OS — CID 71891705

IUPACN-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCN(CCCOc1ccc(Cl)cc1)c1ncnc2sccc12
InChIInChI=1S/C16H16ClN3OS/c1-20(15-14-7-10-22-16(14)19-11-18-15)8-2-9-21-13-5-3-12(17)4-6-13/h3-7,10-11H,2,8-9H2,1H3
InChIKeyVVRXTMWDEDMGDC-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.25
Rot. Bonds6

About N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine

N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 71891705) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID71891705
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC NameN-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCN(CCCOc1ccc(Cl)cc1)c1ncnc2sccc12
InChIInChI=1S/C16H16ClN3OS/c1-20(15-14-7-10-22-16(14)19-11-18-15)8-2-9-21-13-5-3-12(17)4-6-13/h3-7,10-11H,2,8-9H2,1H3
InChIKeyVVRXTMWDEDMGDC-UHFFFAOYSA-N
XLogP4.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine (CID 71891705) is N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine is CN(CCCOc1ccc(Cl)cc1)c1ncnc2sccc12.
What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VVRXTMWDEDMGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-20(15-14-7-10-22-16(14)19-11-18-15)8-2-9-21-13-5-3-12(17)4-6-13/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 333.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)propyl]-N-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 71891705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).