tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate

C20H29N5O5S — CID 134366490

About tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate

tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate (PubChem CID 134366490) has the molecular formula C20H29N5O5S and a molecular weight of 451.55 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate
• PubChem CID: 134366490
• Molecular Formula: C20H29N5O5S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.19
• IUPAC Name: tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate
• SMILES: CCCn1c(=O)n(C2CC2)c(=O)c2c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc21
• InChI: InChI=1S/C20H29N5O5S/c1-6-9-23-16-14(15(26)25(19(23)29)12-7-8-12)11(2)13(31-16)10-24(17(21)27)22-18(28)30-20(3,4)5/h12H,6-10H2,1-5H3,(H2,21,27)(H,22,28)
• InChIKey: RVOVKZZPBWKYRO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 128.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate (CID 134366490) is tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate.

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

The canonical SMILES for tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate is CCCn1c(=O)n(C2CC2)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-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate?

The InChIKey is RVOVKZZPBWKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5S/c1-6-9-23-16-14(15(26)25(19(23)29)12-7-8-12)11(2)13(31-16)10-24(17(21)27)22-18(28)30-20(3,4)5/h12H,6-10H2,1-5H3,(H2,21,27)(H,22,28).

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

tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate has a molecular weight of 451.55 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate is sourced from PubChem (CID 134366490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).