1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one

C24H25ClN4O3 — CID 134291350

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)N2CCOCC2)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN4O3/c1-17-20(25)8-5-9-21(17)26-24-27-23(31)19(14-22(30)28-10-12-32-13-11-28)16-29(24)15-18-6-3-2-4-7-18/h2-9,16H,10-15H2,1H3,(H,26,27,31)
InChIKeyRUNPGWRKGHYRAR-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.40
Rot. Bonds6

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one (PubChem CID 134291350) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
PubChem CID134291350
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)N2CCOCC2)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN4O3/c1-17-20(25)8-5-9-21(17)26-24-27-23(31)19(14-22(30)28-10-12-32-13-11-28)16-29(24)15-18-6-3-2-4-7-18/h2-9,16H,10-15H2,1H3,(H,26,27,31)
InChIKeyRUNPGWRKGHYRAR-UHFFFAOYSA-N
XLogP3.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-chloro-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 136264454
3-(3-Chloro-phenyl)-1-(6-ethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-(3-morpholin-4-yl-propyl)-urea
CID 649139
6-(3-chloro-2-methylanilino)-4-phenyl-3,4-dihydro-1H-pyrimido[6,1-c][1,4]oxazin-8-one
CID 139421296
7-Chloro-3-methyl-2-[2-(4-morpholin-4-ylphenyl)ethylamino]quinazolin-4-one
CID 134143025
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-1H-pyrimidin-6-one
CID 137175142
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-1H-pyrimidin-6-one
CID 137175227
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 134290323

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one (CID 134291350) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)N2CCOCC2)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one?
The InChIKey is RUNPGWRKGHYRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-17-20(25)8-5-9-21(17)26-24-27-23(31)19(14-22(30)28-10-12-32-13-11-28)16-29(24)15-18-6-3-2-4-7-18/h2-9,16H,10-15H2,1H3,(H,26,27,31).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one has a molecular weight of 452.94 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one is sourced from PubChem (CID 134291350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).