[(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

C27H38ClN3O4Si — CID 174057675

About [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

[(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 174057675) has the molecular formula C27H38ClN3O4Si and a molecular weight of 532.16 g/mol. Its IUPAC name is [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
• PubChem CID: 174057675
• Molecular Formula: C27H38ClN3O4Si
• Molecular Weight: 532.16 g/mol
• Exact Mass: 531.23
• IUPAC Name: [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
• SMILES: C#Cc1cccc([C@]2(C)CC(=O)N(C3CCC(O[Si](C)(C)C(C)(C)C)C(C)C3)C(NC(=O)O)=N2)c1Cl
• InChI: InChI=1S/C27H38ClN3O4Si/c1-9-18-11-10-12-20(23(18)28)27(6)16-22(32)31(24(30-27)29-25(33)34)19-13-14-21(17(2)15-19)35-36(7,8)26(3,4)5/h1,10-12,17,19,21H,13-16H2,2-8H3,(H,29,30)(H,33,34)/t17?,19?,21?,27-/m0/s1
• InChIKey: TZDMUCZNAGQHQW-GRXQOGPRSA-N
• XLogP: 5.97
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.16
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?

The IUPAC name of [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 174057675) is [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

What is the SMILES notation for [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?

The canonical SMILES for [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is C#Cc1cccc([C@]2(C)CC(=O)N(C3CCC(O[Si](C)(C)C(C)(C)C)C(C)C3)C(NC(=O)O)=N2)c1Cl.

What is the InChIKey of [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?

The InChIKey is TZDMUCZNAGQHQW-GRXQOGPRSA-N. The full InChI is InChI=1S/C27H38ClN3O4Si/c1-9-18-11-10-12-20(23(18)28)27(6)16-22(32)31(24(30-27)29-25(33)34)19-13-14-21(17(2)15-19)35-36(7,8)26(3,4)5/h1,10-12,17,19,21H,13-16H2,2-8H3,(H,29,30)(H,33,34)/t17?,19?,21?,27-/m0/s1.

What are the key properties of [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?

[(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 532.16 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 174057675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).