[(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

C24H35ClF2N4O4Si — CID 174057602

IUPAC[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)O)CCC1(F)F
InChIInChI=1S/C24H35ClF2N4O4Si/c1-22(2,3)36(5,6)35-17-12-14(10-11-24(17,26)27)31-18(32)13-23(4,30-20(31)29-21(33)34)15-8-7-9-16(28)19(15)25/h7-9,14,17H,10-13,28H2,1-6H3,(H,29,30)(H,33,34)/t14-,17-,23+/m1/s1
InChIKeyYXFAHZUSRIMGNC-HBAYXTBCSA-N
MW545.10 g/mol
LogP5.57
Rot. Bonds4

About [(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

[(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 (PubChem CID 174057602) has the molecular formula C24H35ClF2N4O4Si and a molecular weight of 545.10 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174057602
Molecular FormulaC24H35ClF2N4O4Si
Molecular Weight545.10 g/mol
Exact Mass544.21
IUPAC Name[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)O)CCC1(F)F
InChIInChI=1S/C24H35ClF2N4O4Si/c1-22(2,3)36(5,6)35-17-12-14(10-11-24(17,26)27)31-18(32)13-23(4,30-20(31)29-21(33)34)15-8-7-9-16(28)19(15)25/h7-9,14,17H,10-13,28H2,1-6H3,(H,29,30)(H,33,34)/t14-,17-,23+/m1/s1
InChIKeyYXFAHZUSRIMGNC-HBAYXTBCSA-N
XLogP5.57
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(N)c3Cl)N=C2NC(=O)O)CCC1(F)F.
What is the InChIKey of [(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?
The InChIKey is YXFAHZUSRIMGNC-HBAYXTBCSA-N. The full InChI is InChI=1S/C24H35ClF2N4O4Si/c1-22(2,3)36(5,6)35-17-12-14(10-11-24(17,26)27)31-18(32)13-23(4,30-20(31)29-21(33)34)15-8-7-9-16(28)19(15)25/h7-9,14,17H,10-13,28H2,1-6H3,(H,29,30)(H,33,34)/t14-,17-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 545.10 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-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorocyclohexyl]-4-methyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 174057602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).