tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C43H67ClN8O12 — CID 167649232

About tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 167649232) has the molecular formula C43H67ClN8O12 and a molecular weight of 923.51 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 167649232
• Molecular Formula: C43H67ClN8O12
• Molecular Weight: 923.51 g/mol
• Exact Mass: 922.46
• IUPAC Name: tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.CCOC(Cc1c(Cl)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
• InChI: InChI=1S/C23H35N5O6.C20H32ClN3O6/c1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8;1-9-27-14(28-10-2)11-13-15(21)22-12-23-16(13)24(17(25)29-19(3,4)5)18(26)30-20(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,26,27);12,14H,9-11H2,1-8H3
• InChIKey: QIGXNZDZUXUZCG-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 228.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.51
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 167649232) is tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.CCOC(Cc1c(Cl)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.

What is the InChIKey of tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is QIGXNZDZUXUZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6.C20H32ClN3O6/c1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8;1-9-27-14(28-10-2)11-13-15(21)22-12-23-16(13)24(17(25)29-19(3,4)5)18(26)30-20(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,26,27);12,14H,9-11H2,1-8H3.

What are the key properties of tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 923.51 g/mol, XLogP of 9.23, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 167649232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).