(4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one

C17H22N2O3 — CID 16745557

IUPAC(4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one
SMILESCOCCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C
InChIInChI=1S/C17H22N2O3/c1-12-15(13(2)20)16(14-8-6-5-7-9-14)18(3)17(21)19(12)10-11-22-4/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1
InChIKeyNZFBEOHHYZYDGW-INIZCTEOSA-N
MW302.37 g/mol
LogP2.60
Rot. Bonds5

About (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one

(4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one (PubChem CID 16745557) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one
PubChem CID16745557
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one
SMILESCOCCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C
InChIInChI=1S/C17H22N2O3/c1-12-15(13(2)20)16(14-8-6-5-7-9-14)18(3)17(21)19(12)10-11-22-4/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1
InChIKeyNZFBEOHHYZYDGW-INIZCTEOSA-N
XLogP2.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one?
The IUPAC name of (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one (CID 16745557) is (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one is COCCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C.
What is the InChIKey of (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one?
The InChIKey is NZFBEOHHYZYDGW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-15(13(2)20)16(14-8-6-5-7-9-14)18(3)17(21)19(12)10-11-22-4/h5-9,16H,10-11H2,1-4H3/t16-/m0/s1.
What are the key properties of (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one?
(4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-1-(2-methoxyethyl)-3,6-dimethyl-4-phenyl-4H-pyrimidin-2-one is sourced from PubChem (CID 16745557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).