tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

C20H32N4O3 — CID 135916476

About tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135916476) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 135916476
• Molecular Formula: C20H32N4O3
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.25
• IUPAC Name: tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
• SMILES: CCCc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C20H32N4O3/c1-5-7-17-21-16-9-11-23(13-15(16)18(25)22-17)12-14-8-6-10-24(14)19(26)27-20(2,3)4/h14H,5-13H2,1-4H3,(H,21,22,25)
• InChIKey: KMJZUSPPJYBGQH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135916476) is tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is CCCc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is KMJZUSPPJYBGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-5-7-17-21-16-9-11-23(13-15(16)18(25)22-17)12-14-8-6-10-24(14)19(26)27-20(2,3)4/h14H,5-13H2,1-4H3,(H,21,22,25).

What are the key properties of tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).