1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide

C24H32N6O2 — CID 95812332

IUPAC1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide
SMILESCN1C[C@@H](c2cc(N(C)C)nc(CN(C)C(=O)C3CN(Cc4ccccc4)C3)n2)CC1=O
InChIInChI=1S/C24H32N6O2/c1-27(2)22-11-20(18-10-23(31)28(3)13-18)25-21(26-22)16-29(4)24(32)19-14-30(15-19)12-17-8-6-5-7-9-17/h5-9,11,18-19H,10,12-16H2,1-4H3/t18-/m0/s1
InChIKeyFRCQKWNYVBKENN-SFHVURJKSA-N
MW436.56 g/mol
LogP1.58
Rot. Bonds7

About 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide

1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 95812332) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID95812332
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide
SMILESCN1C[C@@H](c2cc(N(C)C)nc(CN(C)C(=O)C3CN(Cc4ccccc4)C3)n2)CC1=O
InChIInChI=1S/C24H32N6O2/c1-27(2)22-11-20(18-10-23(31)28(3)13-18)25-21(26-22)16-29(4)24(32)19-14-30(15-19)12-17-8-6-5-7-9-17/h5-9,11,18-19H,10,12-16H2,1-4H3/t18-/m0/s1
InChIKeyFRCQKWNYVBKENN-SFHVURJKSA-N
XLogP1.58
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(dimethylamino)pyrimidin-2-yl]methyl]-N-methylcyclopentanecarboxamide
CID 124977047
N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-4-(methoxymethyl)-N-methylbenzamide
CID 95812334
N-[[4-(dimethylamino)-6-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylcyclopentanecarboxamide
CID 110250852
(4R)-4-[6-(dimethylamino)-2-(methylaminomethyl)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 124975948
(3R)-N-[(1-benzylpyrazol-4-yl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 94097512
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzamide
CID 110250823
N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 95851533
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-2-hydroxy-N-methylacetamide
CID 110250786
N-[[4-(dimethylamino)-6-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylquinoline-8-carboxamide
CID 92619250
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N,2,2-trimethylpropanamide
CID 95851524
N-benzyl-1-(1-benzylpiperidin-4-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46110134
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
CID 110088818

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide (CID 95812332) is 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide is CN1C[C@@H](c2cc(N(C)C)nc(CN(C)C(=O)C3CN(Cc4ccccc4)C3)n2)CC1=O.
What is the InChIKey of 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is FRCQKWNYVBKENN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-27(2)22-11-20(18-10-23(31)28(3)13-18)25-21(26-22)16-29(4)24(32)19-14-30(15-19)12-17-8-6-5-7-9-17/h5-9,11,18-19H,10,12-16H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide?
1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 95812332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).