(5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one

C20H26N2O — CID 161489230

IUPAC(5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one
SMILESCC(C)[C@@H](C)CC(=O)C(C)(C)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C20H26N2O/c1-14(2)15(3)10-19(23)20(4,5)18-8-6-16(7-9-18)17-11-21-13-22-12-17/h6-9,11-15H,10H2,1-5H3/t15-/m0/s1
InChIKeyDRNFBIQXSAQJFK-HNNXBMFYSA-N
MW310.44 g/mol
LogP4.67
Rot. Bonds6

About (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one

(5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one (PubChem CID 161489230) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one.

Molecular Properties

Compound Name(5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one
PubChem CID161489230
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one
SMILESCC(C)[C@@H](C)CC(=O)C(C)(C)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C20H26N2O/c1-14(2)15(3)10-19(23)20(4,5)18-8-6-16(7-9-18)17-11-21-13-22-12-17/h6-9,11-15H,10H2,1-5H3/t15-/m0/s1
InChIKeyDRNFBIQXSAQJFK-HNNXBMFYSA-N
XLogP4.67
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one?
The IUPAC name of (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one (CID 161489230) is (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one.
What is the SMILES notation for (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one?
The canonical SMILES for (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one is CC(C)[C@@H](C)CC(=O)C(C)(C)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one?
The InChIKey is DRNFBIQXSAQJFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-14(2)15(3)10-19(23)20(4,5)18-8-6-16(7-9-18)17-11-21-13-22-12-17/h6-9,11-15H,10H2,1-5H3/t15-/m0/s1.
What are the key properties of (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one?
(5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one has a molecular weight of 310.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one is sourced from PubChem (CID 161489230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).