N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide

C21H27N5O3 — CID 110244104

IUPACN-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCNc1cc(C2CC(=O)N(Cc3ccccc3)C2)nc(CN(C)C(=O)COC)n1
InChIInChI=1S/C21H27N5O3/c1-22-18-10-17(23-19(24-18)13-25(2)21(28)14-29-3)16-9-20(27)26(12-16)11-15-7-5-4-6-8-15/h4-8,10,16H,9,11-14H2,1-3H3,(H,22,23,24)
InChIKeyDFVPHHXMQVVPPU-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.64
Rot. Bonds8

About N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide

N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide (PubChem CID 110244104) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
PubChem CID110244104
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCNc1cc(C2CC(=O)N(Cc3ccccc3)C2)nc(CN(C)C(=O)COC)n1
InChIInChI=1S/C21H27N5O3/c1-22-18-10-17(23-19(24-18)13-25(2)21(28)14-29-3)16-9-20(27)26(12-16)11-15-7-5-4-6-8-15/h4-8,10,16H,9,11-14H2,1-3H3,(H,22,23,24)
InChIKeyDFVPHHXMQVVPPU-UHFFFAOYSA-N
XLogP1.64
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 95851533
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N,3,3-trimethylbutanamide
CID 92621007
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N,2,2-trimethylpropanamide
CID 95851524
N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 110244103
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylethanesulfonamide
CID 95851512
N-[[4-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(dimethylamino)pyrimidin-2-yl]methyl]-N-methylcyclopentanecarboxamide
CID 124977047
(4R)-4-[2-(1-benzoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95802308
1-benzyl-N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 95812332
1-(4-fluorophenyl)-4-[2-[[(4-fluorophenyl)methyl-methylamino]methyl]-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-one
CID 110088842
N-[[4-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
CID 95830255
N-benzyl-1-[(3-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46109759
1-(4-fluorophenyl)-4-[6-(methylamino)-2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110250831

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide (CID 110244104) is N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide is CNc1cc(C2CC(=O)N(Cc3ccccc3)C2)nc(CN(C)C(=O)COC)n1.
What is the InChIKey of N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
The InChIKey is DFVPHHXMQVVPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-22-18-10-17(23-19(24-18)13-25(2)21(28)14-29-3)16-9-20(27)26(12-16)11-15-7-5-4-6-8-15/h4-8,10,16H,9,11-14H2,1-3H3,(H,22,23,24).
What are the key properties of N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide has a molecular weight of 397.48 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 110244104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).