N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C25H27N5O3 — CID 174479122

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CC(C(=O)Nc2ccc(N(C)c3nc(C)cc(C)n3)cc2)CC1=O
InChIInChI=1S/C25H27N5O3/c1-16-13-17(2)27-25(26-16)29(3)20-11-9-19(10-12-20)28-24(32)18-14-23(31)30(15-18)21-7-5-6-8-22(21)33-4/h5-13,18H,14-15H2,1-4H3,(H,28,32)
InChIKeyZKYNUHFLUVCZEL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.86
Rot. Bonds6

About N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 174479122) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID174479122
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CC(C(=O)Nc2ccc(N(C)c3nc(C)cc(C)n3)cc2)CC1=O
InChIInChI=1S/C25H27N5O3/c1-16-13-17(2)27-25(26-16)29(3)20-11-9-19(10-12-20)28-24(32)18-14-23(31)30(15-18)21-7-5-6-8-22(21)33-4/h5-13,18H,14-15H2,1-4H3,(H,28,32)
InChIKeyZKYNUHFLUVCZEL-UHFFFAOYSA-N
XLogP3.86
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26915395
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
(3S)-1-(2-methoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 8762200
(3S)-N-(4-iodophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260458
N-(4-iodophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964415
(3R)-1-(2,5-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8550882
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2572856
(3S)-N-(4-bromo-3-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7831657
(3S)-1-(2-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 35036236
N-(4-cyanophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51157698
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2118403
(3R)-N-(2-methoxy-5-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9098300

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 174479122) is N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccccc1N1CC(C(=O)Nc2ccc(N(C)c3nc(C)cc(C)n3)cc2)CC1=O.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZKYNUHFLUVCZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-13-17(2)27-25(26-16)29(3)20-11-9-19(10-12-20)28-24(32)18-14-23(31)30(15-18)21-7-5-6-8-22(21)33-4/h5-13,18H,14-15H2,1-4H3,(H,28,32).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 174479122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).