2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide

C23H30Cl2N4O — CID 124978021

IUPAC2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(C)nc([C@@H]2CCN(Cc3cccc(Cl)c3Cl)C2)nc1C
InChIInChI=1S/C23H30Cl2N4O/c1-5-29(6-2)21(30)12-19-15(3)26-23(27-16(19)4)18-10-11-28(14-18)13-17-8-7-9-20(24)22(17)25/h7-9,18H,5-6,10-14H2,1-4H3/t18-/m1/s1
InChIKeyLQUAVYNIKLFGOV-GOSISDBHSA-N
MW449.43 g/mol
LogP4.80
Rot. Bonds7

About 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide

2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide (PubChem CID 124978021) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
PubChem CID124978021
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(C)nc([C@@H]2CCN(Cc3cccc(Cl)c3Cl)C2)nc1C
InChIInChI=1S/C23H30Cl2N4O/c1-5-29(6-2)21(30)12-19-15(3)26-23(27-16(19)4)18-10-11-28(14-18)13-17-8-7-9-20(24)22(17)25/h7-9,18H,5-6,10-14H2,1-4H3/t18-/m1/s1
InChIKeyLQUAVYNIKLFGOV-GOSISDBHSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124983234
N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110088508
2-[4,6-dimethyl-2-[1-[2-(4-methylphenyl)acetyl]piperidin-3-yl]pyrimidin-5-yl]-N,N-diethylacetamide
CID 110083387
2-[2-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124960473
2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone
CID 124984699
4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760193
2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 110088408
2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 124980298
1-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975543
4-bromo-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107310040
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
3-chloro-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107309973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide (CID 124978021) is 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cc1c(C)nc([C@@H]2CCN(Cc3cccc(Cl)c3Cl)C2)nc1C.
What is the InChIKey of 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
The InChIKey is LQUAVYNIKLFGOV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30Cl2N4O/c1-5-29(6-2)21(30)12-19-15(3)26-23(27-16(19)4)18-10-11-28(14-18)13-17-8-7-9-20(24)22(17)25/h7-9,18H,5-6,10-14H2,1-4H3/t18-/m1/s1.
What are the key properties of 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide?
2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide has a molecular weight of 449.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide is sourced from PubChem (CID 124978021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).