tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid

C21H32N4O5S — CID 122575268

IUPACtert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
SMILESCOCCn1c(=O)n(CC(C)(C)C)c(=O)c2c(C)c(/C=N\N(C(=O)O)C(C)(C)C)sc21
InChIInChI=1S/C21H32N4O5S/c1-13-14(11-22-25(19(28)29)21(5,6)7)31-17-15(13)16(26)24(12-20(2,3)4)18(27)23(17)9-10-30-8/h11H,9-10,12H2,1-8H3,(H,28,29)/b22-11-
InChIKeyZWJYBFASOJNICG-JJFYIABZSA-N
MW452.58 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid

tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid (PubChem CID 122575268) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
PubChem CID122575268
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Nametert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
SMILESCOCCn1c(=O)n(CC(C)(C)C)c(=O)c2c(C)c(/C=N\N(C(=O)O)C(C)(C)C)sc21
InChIInChI=1S/C21H32N4O5S/c1-13-14(11-22-25(19(28)29)21(5,6)7)31-17-15(13)16(26)24(12-20(2,3)4)18(27)23(17)9-10-30-8/h11H,9-10,12H2,1-8H3,(H,28,29)/b22-11-
InChIKeyZWJYBFASOJNICG-JJFYIABZSA-N
XLogP3.34
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
CID 122574947
tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322125
ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 134318432
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010974
3-(2-ethoxyethyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305412
tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
CID 134366454
3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 122574783
tert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
CID 122574919
6-(hydroxymethyl)-1-(2-methoxyethyl)-3,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574685
6-(hydroxymethyl)-1-(2-methoxyethyl)-3-(2-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574676
3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366465
tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160641603

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?
The IUPAC name of tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid (CID 122575268) is tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid.
What is the SMILES notation for tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?
The canonical SMILES for tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid is COCCn1c(=O)n(CC(C)(C)C)c(=O)c2c(C)c(/C=N\N(C(=O)O)C(C)(C)C)sc21.
What is the InChIKey of tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?
The InChIKey is ZWJYBFASOJNICG-JJFYIABZSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-13-14(11-22-25(19(28)29)21(5,6)7)31-17-15(13)16(26)24(12-20(2,3)4)18(27)23(17)9-10-30-8/h11H,9-10,12H2,1-8H3,(H,28,29)/b22-11-.
What are the key properties of tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid?
tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid has a molecular weight of 452.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid is sourced from PubChem (CID 122575268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).