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

C21H21ClN2O4 — CID 71816844

IUPAC5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-12-19(13(2)25)20(24-21(26)23-12)14-8-9-17(18(10-14)27-3)28-11-15-6-4-5-7-16(15)22/h4-10,20H,11H2,1-3H3,(H2,23,24,26)
InChIKeyDFUVBJKPZRTNNE-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.14
Rot. Bonds6

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

5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 71816844) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID71816844
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-12-19(13(2)25)20(24-21(26)23-12)14-8-9-17(18(10-14)27-3)28-11-15-6-4-5-7-16(15)22/h4-10,20H,11H2,1-3H3,(H2,23,24,26)
InChIKeyDFUVBJKPZRTNNE-UHFFFAOYSA-N
XLogP4.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.14
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-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 71816844) is 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is COc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is DFUVBJKPZRTNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12-19(13(2)25)20(24-21(26)23-12)14-8-9-17(18(10-14)27-3)28-11-15-6-4-5-7-16(15)22/h4-10,20H,11H2,1-3H3,(H2,23,24,26).
What are the key properties of 5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 400.86 g/mol, XLogP of 4.14, 6 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-methoxyphenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 71816844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).