5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C22H23ClN2O4 — CID 2962489

IUPAC5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-4-28-19-11-15(21-20(14(3)26)13(2)24-22(27)25-21)9-10-18(19)29-12-16-7-5-6-8-17(16)23/h5-11,21H,4,12H2,1-3H3,(H2,24,25,27)
InChIKeyMCDKOGIRLISIEM-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.53
Rot. Bonds7

About 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 2962489) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID2962489
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-4-28-19-11-15(21-20(14(3)26)13(2)24-22(27)25-21)9-10-18(19)29-12-16-7-5-6-8-17(16)23/h5-11,21H,4,12H2,1-3H3,(H2,24,25,27)
InChIKeyMCDKOGIRLISIEM-UHFFFAOYSA-N
XLogP4.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 2962489) is 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is MCDKOGIRLISIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-4-28-19-11-15(21-20(14(3)26)13(2)24-22(27)25-21)9-10-18(19)29-12-16-7-5-6-8-17(16)23/h5-11,21H,4,12H2,1-3H3,(H2,24,25,27).
What are the key properties of 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 414.89 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 2962489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).