tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate

C27H38N4O7 — CID 142393956

About tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate (PubChem CID 142393956) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate
• PubChem CID: 142393956
• Molecular Formula: C27H38N4O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate
• SMILES: Cc1ccc(N(C(=O)OC(C)(C)C)c2cc(CO)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C27H38N4O7/c1-17-11-13-19(14-12-17)30(22(33)36-25(2,3)4)20-15-18(16-32)28-21(29-20)31(23(34)37-26(5,6)7)24(35)38-27(8,9)10/h11-15,32H,16H2,1-10H3
• InChIKey: LJMSGYVSYOBXTC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 131.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate?

The IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate (CID 142393956) is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate?

The canonical SMILES for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate is Cc1ccc(N(C(=O)OC(C)(C)C)c2cc(CO)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate?

The InChIKey is LJMSGYVSYOBXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-17-11-13-19(14-12-17)30(22(33)36-25(2,3)4)20-15-18(16-32)28-21(29-20)31(23(34)37-26(5,6)7)24(35)38-27(8,9)10/h11-15,32H,16H2,1-10H3.

What are the key properties of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate?

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate has a molecular weight of 530.62 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hydroxymethyl)pyrimidin-4-yl]-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 142393956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).