6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C16H20F6N4O2S — CID 122575228

IUPAC6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C16H20F6N4O2S/c1-8-10(7-24-5-4-23)29-13-11(8)12(27)26(9(2)16(20,21)22)14(28)25(13)6-3-15(17,18)19/h9,24H,3-7,23H2,1-2H3
InChIKeyCEFDHXJUZLCWQT-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.66
Rot. Bonds7

About 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 122575228) has the molecular formula C16H20F6N4O2S and a molecular weight of 446.42 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID122575228
Molecular FormulaC16H20F6N4O2S
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C16H20F6N4O2S/c1-8-10(7-24-5-4-23)29-13-11(8)12(27)26(9(2)16(20,21)22)14(28)25(13)6-3-15(17,18)19/h9,24H,3-7,23H2,1-2H3
InChIKeyCEFDHXJUZLCWQT-UHFFFAOYSA-N
XLogP2.66
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.66
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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Related Compounds

6-[(2-aminoethylamino)methyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575256
6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574629
6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 122575403
5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305458
5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276730
6-[(2-aminoethylamino)methyl]-3-(2,2-difluoroethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122575533
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(fluoromethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305386
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322325
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305481
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 140848218

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 122575228) is 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CNCCN)sc2c1c(=O)n(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CEFDHXJUZLCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N4O2S/c1-8-10(7-24-5-4-23)29-13-11(8)12(27)26(9(2)16(20,21)22)14(28)25(13)6-3-15(17,18)19/h9,24H,3-7,23H2,1-2H3.
What are the key properties of 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 446.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122575228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).