N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C13H18F3N3OS — CID 103150490

IUPACN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(CCOCC(F)(F)F)nc2c1CSC2
InChIInChI=1S/C13H18F3N3OS/c1-2-4-17-12-9-6-21-7-10(9)18-11(19-12)3-5-20-8-13(14,15)16/h2-8H2,1H3,(H,17,18,19)
InChIKeyAZJSYDPMXBYXGP-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.17
Rot. Bonds7

About N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 103150490) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
PubChem CID103150490
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC NameN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(CCOCC(F)(F)F)nc2c1CSC2
InChIInChI=1S/C13H18F3N3OS/c1-2-4-17-12-9-6-21-7-10(9)18-11(19-12)3-5-20-8-13(14,15)16/h2-8H2,1H3,(H,17,18,19)
InChIKeyAZJSYDPMXBYXGP-UHFFFAOYSA-N
XLogP3.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine
CID 44209099
N-ethyl-2-(2,2,2-trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83189902
N-propyl-2-(3,3,3-trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190236
N-methyl-2-(3,3,3-trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190770
2-(3,3,3-Trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190864
2-(2,2,2-Trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190868
N-propyl-2-(2,2,2-trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190897
N-methyl-2-(2,2,2-trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83191096
N-ethyl-2-(3,3,3-trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83191505
4-Chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidine
CID 103146744
2-[2-(2,2-difluoroethoxy)ethyl]-N,5,6-trimethylpyrimidin-4-amine
CID 103150326
2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 103150327

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 103150490) is N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is CCCNc1nc(CCOCC(F)(F)F)nc2c1CSC2.
What is the InChIKey of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The InChIKey is AZJSYDPMXBYXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-2-4-17-12-9-6-21-7-10(9)18-11(19-12)3-5-20-8-13(14,15)16/h2-8H2,1H3,(H,17,18,19).
What are the key properties of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 321.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 103150490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).