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

C21H31N5O7S — CID 134385036

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

tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (PubChem CID 134385036) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• PubChem CID: 134385036
• Molecular Formula: C21H31N5O7S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.19
• IUPAC Name: tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• SMILES: COCCn1c(=O)n(C2CC2OC)c(=O)c2c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc21
• InChI: InChI=1S/C21H31N5O7S/c1-11-14(10-25(18(22)28)23-19(29)33-21(2,3)4)34-17-15(11)16(27)26(12-9-13(12)32-6)20(30)24(17)7-8-31-5/h12-13H,7-10H2,1-6H3,(H2,22,28)(H,23,29)
• InChIKey: JJEAZLVHJNLZSQ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 147.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The IUPAC name of 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) is tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is COCCn1c(=O)n(C2CC2OC)c(=O)c2c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc21.

What is the InChIKey of tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The InChIKey is JJEAZLVHJNLZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-11-14(10-25(18(22)28)23-19(29)33-21(2,3)4)34-17-15(11)16(27)26(12-9-13(12)32-6)20(30)24(17)7-8-31-5/h12-13H,7-10H2,1-6H3,(H2,22,28)(H,23,29).

What are the key properties of tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate has a molecular weight of 497.57 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is sourced from PubChem (CID 134385036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).