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

C13H18N4O3 — CID 135433818

IUPACN-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
SMILESCC(=O)N1CCc2c1nc(NC(=O)C(C)(C)C)[nH]c2=O
InChIInChI=1S/C13H18N4O3/c1-7(18)17-6-5-8-9(17)14-12(15-10(8)19)16-11(20)13(2,3)4/h5-6H2,1-4H3,(H2,14,15,16,19,20)
InChIKeyCAIAWOJZXIRSDE-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.66
Rot. Bonds1

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

N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide (PubChem CID 135433818) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
PubChem CID135433818
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
SMILESCC(=O)N1CCc2c1nc(NC(=O)C(C)(C)C)[nH]c2=O
InChIInChI=1S/C13H18N4O3/c1-7(18)17-6-5-8-9(17)14-12(15-10(8)19)16-11(20)13(2,3)4/h5-6H2,1-4H3,(H2,14,15,16,19,20)
InChIKeyCAIAWOJZXIRSDE-UHFFFAOYSA-N
XLogP0.66
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide (CID 135433818) is N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide is CC(=O)N1CCc2c1nc(NC(=O)C(C)(C)C)[nH]c2=O.
What is the InChIKey of N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The InChIKey is CAIAWOJZXIRSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-7(18)17-6-5-8-9(17)14-12(15-10(8)19)16-11(20)13(2,3)4/h5-6H2,1-4H3,(H2,14,15,16,19,20).
What are the key properties of N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide has a molecular weight of 278.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-acetyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 135433818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).