2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide

C21H25N5O4 — CID 98139412

IUPAC2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)NCc1ccccc1N1CCCC1)C(=O)N2
InChIInChI=1S/C21H25N5O4/c1-24-18-17(20(29)25(2)21(24)30)14(19(28)23-18)11-16(27)22-12-13-7-3-4-8-15(13)26-9-5-6-10-26/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,22,27)(H,23,28)/t14-/m1/s1
InChIKeyKNDJIMGXHFZMCN-CQSZACIVSA-N
MW411.46 g/mol
LogP0.43
Rot. Bonds5

About 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide

2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (PubChem CID 98139412) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
PubChem CID98139412
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)NCc1ccccc1N1CCCC1)C(=O)N2
InChIInChI=1S/C21H25N5O4/c1-24-18-17(20(29)25(2)21(24)30)14(19(28)23-18)11-16(27)22-12-13-7-3-4-8-15(13)26-9-5-6-10-26/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,22,27)(H,23,28)/t14-/m1/s1
InChIKeyKNDJIMGXHFZMCN-CQSZACIVSA-N
XLogP0.43
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (CID 98139412) is 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)NCc1ccccc1N1CCCC1)C(=O)N2.
What is the InChIKey of 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The InChIKey is KNDJIMGXHFZMCN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-24-18-17(20(29)25(2)21(24)30)14(19(28)23-18)11-16(27)22-12-13-7-3-4-8-15(13)26-9-5-6-10-26/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,22,27)(H,23,28)/t14-/m1/s1.
What are the key properties of 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide has a molecular weight of 411.46 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 98139412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).