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

C13H9F3N4S — CID 103323372

IUPAC2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(F)c(F)c2F)c2ccsc2n1
InChIInChI=1S/C13H9F3N4S/c1-17-13-19-11(6-4-5-21-12(6)20-13)18-8-3-2-7(14)9(15)10(8)16/h2-5H,1H3,(H2,17,18,19,20)
InChIKeyDXVSYBZUHPWVOY-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.89
Rot. Bonds3

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

2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 103323372) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine
PubChem CID103323372
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(F)c(F)c2F)c2ccsc2n1
InChIInChI=1S/C13H9F3N4S/c1-17-13-19-11(6-4-5-21-12(6)20-13)18-8-3-2-7(14)9(15)10(8)16/h2-5H,1H3,(H2,17,18,19,20)
InChIKeyDXVSYBZUHPWVOY-UHFFFAOYSA-N
XLogP3.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-bromo-4-fluorophenyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103323312
4-N-(2-chloro-4-fluorophenyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103323136
4-N-(2,6-difluorophenyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103323324
4-N-(2-chloro-5-fluorophenyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 107531811
4-N-[(3-fluorophenyl)methyl]-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324466
4-(2,3-difluorophenoxy)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103332516
4-(2,5-difluorophenyl)sulfanyl-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103334423
4-N-(2-bromo-4-chlorophenyl)-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103329248
2-N-methyl-4-N-(2-methylbutan-2-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103323418
4-N-(4-bromo-3-chlorophenyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 107617792
4-N-[1-(dimethylamino)propan-2-yl]-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103329471
2-chloro-N-(4-fluoro-2-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320393

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine (CID 103323372) is 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(F)c(F)c2F)c2ccsc2n1.
What is the InChIKey of 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is DXVSYBZUHPWVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-17-13-19-11(6-4-5-21-12(6)20-13)18-8-3-2-7(14)9(15)10(8)16/h2-5H,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine?
2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 310.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-(2,3,4-trifluorophenyl)thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 103323372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).