4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol

C29H40N2O4 — CID 145097277

IUPAC4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol
SMILESCC(C)C1=CN(Cc2ccc(C=O)cc2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(O)c1.CO
InChIInChI=1S/C28H36N2O3.CH4O/c1-19(2)24-17-30(16-20-7-9-21(18-31)10-8-20)26(33)29-28(24,6)23-12-11-22(25(32)15-23)13-14-27(3,4)5;1-2/h7-12,15,17-19,32H,13-14,16H2,1-6H3,(H,29,33);2H,1H3/t28-;/m0./s1
InChIKeyRDLHVSFBUHHLSG-JCOPYZAKSA-N
MW480.65 g/mol
LogP5.77
Rot. Bonds7

About 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol

4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol (PubChem CID 145097277) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol.

Molecular Properties

Compound Name4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol
PubChem CID145097277
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol
SMILESCC(C)C1=CN(Cc2ccc(C=O)cc2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(O)c1.CO
InChIInChI=1S/C28H36N2O3.CH4O/c1-19(2)24-17-30(16-20-7-9-21(18-31)10-8-20)26(33)29-28(24,6)23-12-11-22(25(32)15-23)13-14-27(3,4)5;1-2/h7-12,15,17-19,32H,13-14,16H2,1-6H3,(H,29,33);2H,1H3/t28-;/m0./s1
InChIKeyRDLHVSFBUHHLSG-JCOPYZAKSA-N
XLogP5.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol?
The IUPAC name of 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol (CID 145097277) is 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol.
What is the SMILES notation for 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol?
The canonical SMILES for 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol is CC(C)C1=CN(Cc2ccc(C=O)cc2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(O)c1.CO.
What is the InChIKey of 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol?
The InChIKey is RDLHVSFBUHHLSG-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H36N2O3.CH4O/c1-19(2)24-17-30(16-20-7-9-21(18-31)10-8-20)26(33)29-28(24,6)23-12-11-22(25(32)15-23)13-14-27(3,4)5;1-2/h7-12,15,17-19,32H,13-14,16H2,1-6H3,(H,29,33);2H,1H3/t28-;/m0./s1.
What are the key properties of 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol?
4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol has a molecular weight of 480.65 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol is sourced from PubChem (CID 145097277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).