N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide

C20H24N4O2 — CID 135467754

IUPACN-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
SMILESC=CC1CN(Cc2ccccc2)c2nc(NC(=O)C(C)(C)C)[nH]c(=O)c21
InChIInChI=1S/C20H24N4O2/c1-5-14-12-24(11-13-9-7-6-8-10-13)16-15(14)17(25)22-19(21-16)23-18(26)20(2,3)4/h5-10,14H,1,11-12H2,2-4H3,(H2,21,22,23,25,26)
InChIKeyKKZHQZXQKVUNHV-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.04
Rot. Bonds4

About N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide

N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide (PubChem CID 135467754) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
PubChem CID135467754
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
SMILESC=CC1CN(Cc2ccccc2)c2nc(NC(=O)C(C)(C)C)[nH]c(=O)c21
InChIInChI=1S/C20H24N4O2/c1-5-14-12-24(11-13-9-7-6-8-10-13)16-15(14)17(25)22-19(21-16)23-18(26)20(2,3)4/h5-10,14H,1,11-12H2,2-4H3,(H2,21,22,23,25,26)
InChIKeyKKZHQZXQKVUNHV-UHFFFAOYSA-N
XLogP3.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide (CID 135467754) is N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide is C=CC1CN(Cc2ccccc2)c2nc(NC(=O)C(C)(C)C)[nH]c(=O)c21.
What is the InChIKey of N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The InChIKey is KKZHQZXQKVUNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-5-14-12-24(11-13-9-7-6-8-10-13)16-15(14)17(25)22-19(21-16)23-18(26)20(2,3)4/h5-10,14H,1,11-12H2,2-4H3,(H2,21,22,23,25,26).
What are the key properties of N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide has a molecular weight of 352.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 135467754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).