5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one

C31H50N4O5Si — CID 162277303

IUPAC5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one
SMILESCCCCOc1cc(N)c(C(=O)N2CCC(C3=CN(C)C(=O)N(C)C3C)=C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
InChIInChI=1S/C31H50N4O5Si/c1-11-12-15-39-28-18-26(32)24(17-27(28)38-8)29(36)35-14-13-22(25-19-33(6)30(37)34(7)21(25)2)16-23(35)20-40-41(9,10)31(3,4)5/h16-19,21,23H,11-15,20,32H2,1-10H3/t21?,23-/m0/s1
InChIKeySPCGQQCDKWLBDL-YANBTOMASA-N
MW586.85 g/mol
LogP5.89
Rot. Bonds10

About 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one

5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one (PubChem CID 162277303) has the molecular formula C31H50N4O5Si and a molecular weight of 586.85 g/mol. Its IUPAC name is 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one
PubChem CID162277303
Molecular FormulaC31H50N4O5Si
Molecular Weight586.85 g/mol
Exact Mass586.36
IUPAC Name5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one
SMILESCCCCOc1cc(N)c(C(=O)N2CCC(C3=CN(C)C(=O)N(C)C3C)=C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
InChIInChI=1S/C31H50N4O5Si/c1-11-12-15-39-28-18-26(32)24(17-27(28)38-8)29(36)35-14-13-22(25-19-33(6)30(37)34(7)21(25)2)16-23(35)20-40-41(9,10)31(3,4)5/h16-19,21,23H,11-15,20,32H2,1-10H3/t21?,23-/m0/s1
InChIKeySPCGQQCDKWLBDL-YANBTOMASA-N
XLogP5.89
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one?
The IUPAC name of 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one (CID 162277303) is 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one.
What is the SMILES notation for 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one?
The canonical SMILES for 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one is CCCCOc1cc(N)c(C(=O)N2CCC(C3=CN(C)C(=O)N(C)C3C)=C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1OC.
What is the InChIKey of 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one?
The InChIKey is SPCGQQCDKWLBDL-YANBTOMASA-N. The full InChI is InChI=1S/C31H50N4O5Si/c1-11-12-15-39-28-18-26(32)24(17-27(28)38-8)29(36)35-14-13-22(25-19-33(6)30(37)34(7)21(25)2)16-23(35)20-40-41(9,10)31(3,4)5/h16-19,21,23H,11-15,20,32H2,1-10H3/t21?,23-/m0/s1.
What are the key properties of 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one?
5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one has a molecular weight of 586.85 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-1-(2-amino-4-butoxy-5-methoxybenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-trimethyl-4H-pyrimidin-2-one is sourced from PubChem (CID 162277303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).