6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione

C19H27F3N4O3S — CID 162041978

IUPAC6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNNC(C)(C)C)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CC1CCCO1
InChIInChI=1S/C19H27F3N4O3S/c1-11-13(8-23-24-18(2,3)4)30-16-14(11)15(27)26(10-19(20,21)22)17(28)25(16)9-12-6-5-7-29-12/h12,23-24H,5-10H2,1-4H3
InChIKeyYXJYNOVVOBYCBT-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.67
Rot. Bonds6

About 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 162041978) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID162041978
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNNC(C)(C)C)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CC1CCCO1
InChIInChI=1S/C19H27F3N4O3S/c1-11-13(8-23-24-18(2,3)4)30-16-14(11)15(27)26(10-19(20,21)22)17(28)25(16)9-12-6-5-7-29-12/h12,23-24H,5-10H2,1-4H3
InChIKeyYXJYNOVVOBYCBT-UHFFFAOYSA-N
XLogP2.67
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137026473
6-[(2-amino-4,5-dihydroimidazol-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134322385
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 158683083
5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276719
tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158212394
5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574888
3-(2,2-dimethylpropyl)-6-[(2,3-dioxopiperazin-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575425
6-[(5-amino-6-methylidene-2,3-dihydropyrazin-1-yl)methyl]-5-methyl-1-(oxetan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162597109
tert-butyl 2-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158502107
6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 159447449
3-ethyl-5-methyl-1-(oxolan-2-ylmethyl)-6-[(3-oxo-1H-pyrazol-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575291
tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134322320

Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 162041978) is 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CNNC(C)(C)C)sc2c1c(=O)n(CC(F)(F)F)c(=O)n2CC1CCCO1.
What is the InChIKey of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YXJYNOVVOBYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-11-13(8-23-24-18(2,3)4)30-16-14(11)15(27)26(10-19(20,21)22)17(28)25(16)9-12-6-5-7-29-12/h12,23-24H,5-10H2,1-4H3.
What are the key properties of 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 448.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162041978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).