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

C16H22N4O2 — CID 58164553

IUPAC(2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile
SMILESCCC1=Nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)C1
InChIInChI=1S/C16H22N4O2/c1-4-12-9-13-14(18-12)19(3)16(22)20(15(13)21)8-6-5-7-11(2)10-17/h11H,4-9H2,1-3H3
InChIKeyAYNMKAIAUNLGDN-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.92
Rot. Bonds6

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

(2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile (PubChem CID 58164553) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile.

Molecular Properties

Compound Name(2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile
PubChem CID58164553
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile
SMILESCCC1=Nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)C1
InChIInChI=1S/C16H22N4O2/c1-4-12-9-13-14(18-12)19(3)16(22)20(15(13)21)8-6-5-7-11(2)10-17/h11H,4-9H2,1-3H3
InChIKeyAYNMKAIAUNLGDN-UHFFFAOYSA-N
XLogP1.92
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.92
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)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile?
The IUPAC name of (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile (CID 58164553) is (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile.
What is the SMILES notation for (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile?
The canonical SMILES for (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile is CCC1=Nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)C1.
What is the InChIKey of (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile?
The InChIKey is AYNMKAIAUNLGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-12-9-13-14(18-12)19(3)16(22)20(15(13)21)8-6-5-7-11(2)10-17/h11H,4-9H2,1-3H3.
What are the key properties of (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile?
(2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile has a molecular weight of 302.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(6-ethyl-1-methyl-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-methylhexanenitrile is sourced from PubChem (CID 58164553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).