5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one

C25H30ClN3O — CID 102458541

IUPAC5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one
SMILESCCCCN(CCCC)c1ncc(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O/c1-3-5-16-28(17-6-4-2)25-27-19-21(18-20-10-8-7-9-11-20)24(30)29(25)23-14-12-22(26)13-15-23/h7-15,19H,3-6,16-18H2,1-2H3
InChIKeyANLFFEBPKQPRFB-UHFFFAOYSA-N
MW423.99 g/mol
LogP5.88
Rot. Bonds10

About 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one

5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one (PubChem CID 102458541) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one
PubChem CID102458541
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one
SMILESCCCCN(CCCC)c1ncc(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O/c1-3-5-16-28(17-6-4-2)25-27-19-21(18-20-10-8-7-9-11-20)24(30)29(25)23-14-12-22(26)13-15-23/h7-15,19H,3-6,16-18H2,1-2H3
InChIKeyANLFFEBPKQPRFB-UHFFFAOYSA-N
XLogP5.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one
CID 102458543
4-butyl-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 42657450
11-(4-chlorophenyl)-12-(dipropylamino)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318916
6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 11632614
3-benzyl-7-chloro-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 121384984
3-benzylpyrido[1,2-a]pyrimidin-4-one
CID 142684931
4-benzyl-5-butyl-2-(4-chlorophenyl)-1,3-thiazole
CID 46862434
[(1R)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-pentylazanium
CID 7201809
3-benzyl-5-chloro-6-methyl-1-phenylpyrazin-2-one
CID 10638735
2-[1-(benzylamino)ethyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 4266946
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
CID 42715589
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one?
The IUPAC name of 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one (CID 102458541) is 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one.
What is the SMILES notation for 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one?
The canonical SMILES for 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one is CCCCN(CCCC)c1ncc(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one?
The InChIKey is ANLFFEBPKQPRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-3-5-16-28(17-6-4-2)25-27-19-21(18-20-10-8-7-9-11-20)24(30)29(25)23-14-12-22(26)13-15-23/h7-15,19H,3-6,16-18H2,1-2H3.
What are the key properties of 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one?
5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one has a molecular weight of 423.99 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-chlorophenyl)-2-(dibutylamino)pyrimidin-4-one is sourced from PubChem (CID 102458541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).