4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine

C16H17FN4OS — CID 46942544

IUPAC4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(NCc2ccccc2F)c2sccc2n1
InChIInChI=1S/C16H17FN4OS/c1-22-8-7-18-16-20-13-6-9-23-14(13)15(21-16)19-10-11-4-2-3-5-12(11)17/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyRTNLLXRDZJFQOL-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.50
Rot. Bonds7

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

4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 46942544) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID46942544
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(NCc2ccccc2F)c2sccc2n1
InChIInChI=1S/C16H17FN4OS/c1-22-8-7-18-16-20-13-6-9-23-14(13)15(21-16)19-10-11-4-2-3-5-12(11)17/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyRTNLLXRDZJFQOL-UHFFFAOYSA-N
XLogP3.50
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 46942544) is 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine is COCCNc1nc(NCc2ccccc2F)c2sccc2n1.
What is the InChIKey of 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is RTNLLXRDZJFQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-22-8-7-18-16-20-13-6-9-23-14(13)15(21-16)19-10-11-4-2-3-5-12(11)17/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 332.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-fluorophenyl)methyl]-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 46942544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).