5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one

C21H22ClN3O — CID 102458543

IUPAC5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one
SMILESCCN(CC)c1ncc(Cc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22ClN3O/c1-3-24(4-2)21-23-15-17(14-16-10-12-18(22)13-11-16)20(26)25(21)19-8-6-5-7-9-19/h5-13,15H,3-4,14H2,1-2H3
InChIKeyLQMUKKQRUQBZAY-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.32
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one

5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one (PubChem CID 102458543) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one
PubChem CID102458543
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one
SMILESCCN(CC)c1ncc(Cc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22ClN3O/c1-3-24(4-2)21-23-15-17(14-16-10-12-18(22)13-11-16)20(26)25(21)19-8-6-5-7-9-19/h5-13,15H,3-4,14H2,1-2H3
InChIKeyLQMUKKQRUQBZAY-UHFFFAOYSA-N
XLogP4.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one
CID 102458541
6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 11632614
3-(3-chlorophenyl)-2-(diethylamino)quinazolin-4-one
CID 10758630
5-benzyl-2-(4-methylphenoxy)-3-phenylpyrimidin-4-one
CID 102458548
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
3-benzyl-5-chloro-6-methyl-1-phenylpyrazin-2-one
CID 10638735
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-benzyl-7-chloro-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 121384984
4-[(4-chlorophenyl)methyl]-6-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 25106995
4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309709
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
3-benzylpyrido[1,2-a]pyrimidin-4-one
CID 142684931

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one (CID 102458543) is 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one is CCN(CC)c1ncc(Cc2ccc(Cl)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one?
The InChIKey is LQMUKKQRUQBZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-3-24(4-2)21-23-15-17(14-16-10-12-18(22)13-11-16)20(26)25(21)19-8-6-5-7-9-19/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one?
5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one has a molecular weight of 367.88 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one is sourced from PubChem (CID 102458543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).