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

C28H39N7O6 — CID 146223756

About tert-butyl 2-[4-(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-(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 146223756) has the molecular formula C28H39N7O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is tert-butyl 2-[4-(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-(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: 146223756
• Molecular Formula: C28H39N7O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.30
• IUPAC Name: tert-butyl 2-[4-(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)nc1
• InChI: InChI=1S/C28H39N7O6/c1-8-39-22(36)18-13-29-24(30-14-18)35-12-11-33(17-21(35)23(37)40-27(2,3)4)25-31-15-19-16-34(10-9-20(19)32-25)26(38)41-28(5,6)7/h13-15,21H,8-12,16-17H2,1-7H3
• InChIKey: NDQJTRLAXGYTTJ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 140.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(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-(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 146223756) is tert-butyl 2-[4-(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-(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-(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)nc1.

What is the InChIKey of tert-butyl 2-[4-(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 NDQJTRLAXGYTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O6/c1-8-39-22(36)18-13-29-24(30-14-18)35-12-11-33(17-21(35)23(37)40-27(2,3)4)25-31-15-19-16-34(10-9-20(19)32-25)26(38)41-28(5,6)7/h13-15,21H,8-12,16-17H2,1-7H3.

What are the key properties of tert-butyl 2-[4-(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-(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 569.66 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(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 146223756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).