(2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile

C17H24N4O2 — CID 58164575

IUPAC(2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile
SMILESCCCC1=Nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)C1
InChIInChI=1S/C17H24N4O2/c1-4-7-13-10-14-15(19-13)20(3)17(23)21(16(14)22)9-6-5-8-12(2)11-18/h12H,4-10H2,1-3H3
InChIKeyFRVNYGFFUWYJME-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.31
Rot. Bonds7

About (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile

(2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile (PubChem CID 58164575) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile.

Molecular Properties

Compound Name(2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile
PubChem CID58164575
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile
SMILESCCCC1=Nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)C1
InChIInChI=1S/C17H24N4O2/c1-4-7-13-10-14-15(19-13)20(3)17(23)21(16(14)22)9-6-5-8-12(2)11-18/h12H,4-10H2,1-3H3
InChIKeyFRVNYGFFUWYJME-UHFFFAOYSA-N
XLogP2.31
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile?
The IUPAC name of (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile (CID 58164575) is (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile.
What is the SMILES notation for (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile?
The canonical SMILES for (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile is CCCC1=Nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)C1.
What is the InChIKey of (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile?
The InChIKey is FRVNYGFFUWYJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-7-13-10-14-15(19-13)20(3)17(23)21(16(14)22)9-6-5-8-12(2)11-18/h12H,4-10H2,1-3H3.
What are the key properties of (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile?
(2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile has a molecular weight of 316.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-(1-methyl-2,4-dioxo-6-propyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)hexanenitrile is sourced from PubChem (CID 58164575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).