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

C21H32N4O5S — CID 134366454

IUPACtert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
SMILESCCC1CC1n1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCOC)c1=O
InChIInChI=1S/C21H32N4O5S/c1-7-13-10-14(13)24-17(26)16-12(2)15(11-22-25(20(28)29)21(3,4)5)31-18(16)23(19(24)27)8-9-30-6/h13-14,22H,7-11H2,1-6H3,(H,28,29)
InChIKeyNGNYAEDTOCTSCB-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.93
Rot. Bonds8

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

tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (PubChem CID 134366454) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
PubChem CID134366454
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Nametert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
SMILESCCC1CC1n1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCOC)c1=O
InChIInChI=1S/C21H32N4O5S/c1-7-13-10-14(13)24-17(26)16-12(2)15(11-22-25(20(28)29)21(3,4)5)31-18(16)23(19(24)27)8-9-30-6/h13-14,22H,7-11H2,1-6H3,(H,28,29)
InChIKeyNGNYAEDTOCTSCB-UHFFFAOYSA-N
XLogP2.93
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.93
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

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
tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134385036
tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134384622
6-[(2-aminoethylamino)methyl]-3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366477
tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134366518
tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158119325
3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methyl-6-[(2-methylhydrazinyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384959
tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134385443
6-[(2-aminoethylamino)methyl]-3-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
1-(2-methoxyethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384614
tert-butyl 2-[[1-ethyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 157261503
6-(hydroxymethyl)-1-(2-methoxyethyl)-3,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574685

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The IUPAC name of tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid (CID 134366454) is tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid.
What is the SMILES notation for tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The canonical SMILES for tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is CCC1CC1n1c(=O)c2c(C)c(CNN(C(=O)O)C(C)(C)C)sc2n(CCOC)c1=O.
What is the InChIKey of tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
The InChIKey is NGNYAEDTOCTSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-7-13-10-14(13)24-17(26)16-12(2)15(11-22-25(20(28)29)21(3,4)5)31-18(16)23(19(24)27)8-9-30-6/h13-14,22H,7-11H2,1-6H3,(H,28,29).
What are the key properties of tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid?
tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid has a molecular weight of 452.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid is sourced from PubChem (CID 134366454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).