2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

C25H29ClN4O2 — CID 78165219

IUPAC2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)C1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(N)=N1
InChIInChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)
InChIKeyNKKZPHNBIDCYOD-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.32
Rot. Bonds5

About 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 78165219) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID78165219
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)C1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(N)=N1
InChIInChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)
InChIKeyNKKZPHNBIDCYOD-UHFFFAOYSA-N
XLogP4.32
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[[3-[4-(3,5-dichlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 123165660
2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 123779057
3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 123162023
3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
CID 78165259
5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 123879261
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 40698833
(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 158438230
(3R,4S)-3-(3-chlorophenyl)-4-ethyl-1-(3-ethylphenyl)pyrrolidin-2-one
CID 131848319
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889226
1-(3-chlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004120
3-[[4-(3-chlorophenyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]benzamide
CID 146102608
1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 11742216

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (CID 78165219) is 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is CC(C)C1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(N)=N1.
What is the InChIKey of 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is NKKZPHNBIDCYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28).
What are the key properties of 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 452.99 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 78165219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).