2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one

C21H24ClN3O — CID 139421284

IUPAC2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(CCCCC2=CC=CCC2)cc(=O)[nH]1
InChIInChI=1S/C21H24ClN3O/c1-15-18(22)12-7-13-19(15)24-21-23-17(14-20(26)25-21)11-6-5-10-16-8-3-2-4-9-16/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H2,23,24,25,26)
InChIKeyVOLFIDHKJXJKHJ-UHFFFAOYSA-N
MW369.90 g/mol
LogP5.46
Rot. Bonds7

About 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one

2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one (PubChem CID 139421284) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one
PubChem CID139421284
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(CCCCC2=CC=CCC2)cc(=O)[nH]1
InChIInChI=1S/C21H24ClN3O/c1-15-18(22)12-7-13-19(15)24-21-23-17(14-20(26)25-21)11-6-5-10-16-8-3-2-4-9-16/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H2,23,24,25,26)
InChIKeyVOLFIDHKJXJKHJ-UHFFFAOYSA-N
XLogP5.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.90
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 775022
2-[(4-chlorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135472778
1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
2-((4-chlorophenyl)amino)-6-methylpyrimidin-4(3H)-one
CID 135488566
2-[(4-butylphenyl)amino]-6-propyl-4(3H)-pyrimidinone
CID 135509364
2-(3-Chloro-2-methyl-phenylamino)-6-methyl-3H-pyrimidin-4-one
CID 135538485
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one
CID 134290508
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
CID 134290519
5-Chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 134290530

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one (CID 139421284) is 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(CCCCC2=CC=CCC2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one?
The InChIKey is VOLFIDHKJXJKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-15-18(22)12-7-13-19(15)24-21-23-17(14-20(26)25-21)11-6-5-10-16-8-3-2-4-9-16/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one has a molecular weight of 369.90 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 139421284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).