tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C28H40N8O6 — CID 146223729

About tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 146223729) has the molecular formula C28H40N8O6 and a molecular weight of 584.68 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 146223729
• Molecular Formula: C28H40N8O6
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.31
• IUPAC Name: tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)CC2C(=O)OC(C)(C)C)nc1N
• InChI: InChI=1S/C28H40N8O6/c1-8-40-22(37)18-14-31-25(33-21(18)29)36-12-11-34(16-20(36)23(38)41-27(2,3)4)24-30-13-17-15-35(10-9-19(17)32-24)26(39)42-28(5,6)7/h13-14,20H,8-12,15-16H2,1-7H3,(H2,29,31,33)
• InChIKey: YUFBEUQIGDKPKI-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 166.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 146223729) is tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)CC2C(=O)OC(C)(C)C)nc1N.

What is the InChIKey of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is YUFBEUQIGDKPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O6/c1-8-40-22(37)18-14-31-25(33-21(18)29)36-12-11-34(16-20(36)23(38)41-27(2,3)4)24-30-13-17-15-35(10-9-19(17)32-24)26(39)42-28(5,6)7/h13-14,20H,8-12,15-16H2,1-7H3,(H2,29,31,33).

What are the key properties of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 146223729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).