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

C26H34ClF2N3O4Si — CID 174057747

IUPAC[(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESC#Cc1cccc([C@]2(C)CC(=O)N([C@H]3CCC(F)(F)[C@@H](O[Si](C)(C)C(C)(C)C)C3)C(NC(=O)O)=N2)c1Cl
InChIInChI=1S/C26H34ClF2N3O4Si/c1-8-16-10-9-11-18(21(16)27)25(5)15-20(33)32(22(31-25)30-23(34)35)17-12-13-26(28,29)19(14-17)36-37(6,7)24(2,3)4/h1,9-11,17,19H,12-15H2,2-7H3,(H,30,31)(H,34,35)/t17-,19-,25-/m0/s1
InChIKeyBBDIBZPHKXAHGA-KMEZTADASA-N
MW554.11 g/mol
LogP5.97
Rot. Bonds4

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

[(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 174057747) has the molecular formula C26H34ClF2N3O4Si and a molecular weight of 554.11 g/mol. Its IUPAC name is [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID174057747
Molecular FormulaC26H34ClF2N3O4Si
Molecular Weight554.11 g/mol
Exact Mass553.20
IUPAC Name[(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESC#Cc1cccc([C@]2(C)CC(=O)N([C@H]3CCC(F)(F)[C@@H](O[Si](C)(C)C(C)(C)C)C3)C(NC(=O)O)=N2)c1Cl
InChIInChI=1S/C26H34ClF2N3O4Si/c1-8-16-10-9-11-18(21(16)27)25(5)15-20(33)32(22(31-25)30-23(34)35)17-12-13-26(28,29)19(14-17)36-37(6,7)24(2,3)4/h1,9-11,17,19H,12-15H2,2-7H3,(H,30,31)(H,34,35)/t17-,19-,25-/m0/s1
InChIKeyBBDIBZPHKXAHGA-KMEZTADASA-N
XLogP5.97
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-(3-amino-2-chlorophenyl)-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 174057602
[(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
[(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
benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 172828347
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 175736563
tert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 163405610
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
CID 166935410
benzyl N-[2-chloro-3-[(4S)-1-(3-hydroxy-3-methylcyclobutyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 155674713
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 166935413
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1-[(2R,4S)-2-(trifluoromethyl)oxan-4-yl]-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935468
N-[3-[(4S)-2-amino-4-methyl-1-[(2S,4S)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3,5,7-trifluoroadamantane-1-carboxamide
CID 162679546

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 174057747) is [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is C#Cc1cccc([C@]2(C)CC(=O)N([C@H]3CCC(F)(F)[C@@H](O[Si](C)(C)C(C)(C)C)C3)C(NC(=O)O)=N2)c1Cl.
What is the InChIKey of [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is BBDIBZPHKXAHGA-KMEZTADASA-N. The full InChI is InChI=1S/C26H34ClF2N3O4Si/c1-8-16-10-9-11-18(21(16)27)25(5)15-20(33)32(22(31-25)30-23(34)35)17-12-13-26(28,29)19(14-17)36-37(6,7)24(2,3)4/h1,9-11,17,19H,12-15H2,2-7H3,(H,30,31)(H,34,35)/t17-,19-,25-/m0/s1.
What are the key properties of [(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[(4S)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 554.11 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-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-(2-chloro-3-ethynylphenyl)-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 174057747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).