6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione

C19H27F3N4O3S — CID 158835282

IUPAC6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(C2(C(F)(F)F)CC2)c(=O)c2c(C)c(CNNC(C)(C)C)sc21
InChIInChI=1S/C19H27F3N4O3S/c1-11-12(10-23-24-17(2,3)4)30-15-13(11)14(27)26(16(28)25(15)8-9-29-5)18(6-7-18)19(20,21)22/h23-24H,6-10H2,1-5H3
InChIKeyIXOBDFQCZCQAJB-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.62
Rot. Bonds7

About 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 158835282) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID158835282
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(C2(C(F)(F)F)CC2)c(=O)c2c(C)c(CNNC(C)(C)C)sc21
InChIInChI=1S/C19H27F3N4O3S/c1-11-12(10-23-24-17(2,3)4)30-15-13(11)14(27)26(16(28)25(15)8-9-29-5)18(6-7-18)19(20,21)22/h23-24H,6-10H2,1-5H3
InChIKeyIXOBDFQCZCQAJB-UHFFFAOYSA-N
XLogP2.62
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.62
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

6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134366533
6-[(2-aminoethylamino)methyl]-3-(1-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134367570
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
N-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-spiro[3.3]heptan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylamino]formamide
CID 134384541
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
tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134366518
3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methyl-6-[(2-methylhydrazinyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384959
1-butyl-5-methyl-3-(1-methylcyclopropyl)-6-[(2-methylhydrazinyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384917
tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134385356
6-(hydroxymethyl)-1-(2-methoxyethyl)-3,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574685
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
5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134312639

Frequently Asked Questions

What is the IUPAC name of 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 158835282) is 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)n(C2(C(F)(F)F)CC2)c(=O)c2c(C)c(CNNC(C)(C)C)sc21.
What is the InChIKey of 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IXOBDFQCZCQAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-11-12(10-23-24-17(2,3)4)30-15-13(11)14(27)26(16(28)25(15)8-9-29-5)18(6-7-18)19(20,21)22/h23-24H,6-10H2,1-5H3.
What are the key properties of 6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 448.51 g/mol, XLogP of 2.62, 7 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]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158835282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).