4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine

C22H21ClN4O2S — CID 46948320

IUPAC4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1nc(NCCOc2ccccc2Cl)c2sccc2n1
InChIInChI=1S/C22H21ClN4O2S/c1-28-18-8-4-2-6-15(18)14-25-22-26-17-10-13-30-20(17)21(27-22)24-11-12-29-19-9-5-3-7-16(19)23/h2-10,13H,11-12,14H2,1H3,(H2,24,25,26,27)
InChIKeyMMINRNGEVRNOAV-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.46
Rot. Bonds9

About 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 46948320) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID46948320
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1nc(NCCOc2ccccc2Cl)c2sccc2n1
InChIInChI=1S/C22H21ClN4O2S/c1-28-18-8-4-2-6-15(18)14-25-22-26-17-10-13-30-20(17)21(27-22)24-11-12-29-19-9-5-3-7-16(19)23/h2-10,13H,11-12,14H2,1H3,(H2,24,25,26,27)
InChIKeyMMINRNGEVRNOAV-UHFFFAOYSA-N
XLogP5.46
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 46948320) is 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccccc1CNc1nc(NCCOc2ccccc2Cl)c2sccc2n1.
What is the InChIKey of 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is MMINRNGEVRNOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-28-18-8-4-2-6-15(18)14-25-22-26-17-10-13-30-20(17)21(27-22)24-11-12-29-19-9-5-3-7-16(19)23/h2-10,13H,11-12,14H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 440.96 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-chlorophenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 46948320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).