tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate

C21H32N4O5S — CID 134366518

IUPACtert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
SMILESCOCCn1c(=O)n(C2CCCC2)c(=O)c2c(C)c(CNNC(=O)OC(C)(C)C)sc21
InChIInChI=1S/C21H32N4O5S/c1-13-15(12-22-23-19(27)30-21(2,3)4)31-18-16(13)17(26)25(14-8-6-7-9-14)20(28)24(18)10-11-29-5/h14,22H,6-12H2,1-5H3,(H,23,27)
InChIKeyLHTHQYQVMVTWCF-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate

tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (PubChem CID 134366518) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
PubChem CID134366518
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Nametert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
SMILESCOCCn1c(=O)n(C2CCCC2)c(=O)c2c(C)c(CNNC(=O)OC(C)(C)C)sc21
InChIInChI=1S/C21H32N4O5S/c1-13-15(12-22-23-19(27)30-21(2,3)4)31-18-16(13)17(26)25(14-8-6-7-9-14)20(28)24(18)10-11-29-5/h14,22H,6-12H2,1-5H3,(H,23,27)
InChIKeyLHTHQYQVMVTWCF-UHFFFAOYSA-N
XLogP2.82
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134367643
tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158119325
6-[(2-aminoethylamino)methyl]-3-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
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
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
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-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134384542
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
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-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate
CID 134366490
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (CID 134366518) is tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate is COCCn1c(=O)n(C2CCCC2)c(=O)c2c(C)c(CNNC(=O)OC(C)(C)C)sc21.
What is the InChIKey of tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?
The InChIKey is LHTHQYQVMVTWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-13-15(12-22-23-19(27)30-21(2,3)4)31-18-16(13)17(26)25(14-8-6-7-9-14)20(28)24(18)10-11-29-5/h14,22H,6-12H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?
tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate has a molecular weight of 452.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate is sourced from PubChem (CID 134366518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).