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

C25H39ClN4O4Si — CID 174057627

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

[(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 174057627) has the molecular formula C25H39ClN4O4Si and a molecular weight of 523.15 g/mol. Its IUPAC name is [(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
• PubChem CID: 174057627
• Molecular Formula: C25H39ClN4O4Si
• Molecular Weight: 523.15 g/mol
• Exact Mass: 522.24
• IUPAC Name: [(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
• SMILES: CC1CC(N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)O)CCC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H39ClN4O4Si/c1-15-13-16(11-12-19(15)34-35(6,7)24(2,3)4)30-20(31)14-25(5,29-22(30)28-23(32)33)17-9-8-10-18(27)21(17)26/h8-10,15-16,19H,11-14,27H2,1-7H3,(H,28,29)(H,32,33)/t15?,16?,19?,25-/m0/s1
• InChIKey: WIVCHFJLSRLPTH-QBTWFQSBSA-N
• XLogP: 5.57
• TPSA: 117.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.15
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 174057627) is [(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

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

The canonical SMILES for [(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is CC1CC(N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)O)CCC1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is WIVCHFJLSRLPTH-QBTWFQSBSA-N. The full InChI is InChI=1S/C25H39ClN4O4Si/c1-15-13-16(11-12-19(15)34-35(6,7)24(2,3)4)30-20(31)14-25(5,29-22(30)28-23(32)33)17-9-8-10-18(27)21(17)26/h8-10,15-16,19H,11-14,27H2,1-7H3,(H,28,29)(H,32,33)/t15?,16?,19?,25-/m0/s1.

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

[(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 523.15 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-(3-amino-2-chlorophenyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 174057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).