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

C21H20N4OS — CID 46948269

IUPAC2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1nc(NCc2ccccc2)nc2ccsc12
InChIInChI=1S/C21H20N4OS/c1-26-18-10-6-5-9-16(18)14-22-20-19-17(11-12-27-19)24-21(25-20)23-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H2,22,23,24,25)
InChIKeyJWZLUQCEWHPACX-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.92
Rot. Bonds7

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

2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 46948269) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID46948269
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1nc(NCc2ccccc2)nc2ccsc12
InChIInChI=1S/C21H20N4OS/c1-26-18-10-6-5-9-16(18)14-22-20-19-17(11-12-27-19)24-21(25-20)23-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H2,22,23,24,25)
InChIKeyJWZLUQCEWHPACX-UHFFFAOYSA-N
XLogP4.92
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 46948269) is 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccccc1CNc1nc(NCc2ccccc2)nc2ccsc12.
What is the InChIKey of 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is JWZLUQCEWHPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-26-18-10-6-5-9-16(18)14-22-20-19-17(11-12-27-19)24-21(25-20)23-13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 376.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 46948269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).