7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C10H10N4O2 — CID 135456648

IUPAC7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c2c(=O)[nH]cnc21
InChIInChI=1S/C10H10N4O2/c1-2-16-6-14-4-7(3-11)8-9(14)12-5-13-10(8)15/h4-5H,2,6H2,1H3,(H,12,13,15)
InChIKeyMDPONJUTWMHKTI-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.59
Rot. Bonds3

About 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 135456648) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID135456648
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOCn1cc(C#N)c2c(=O)[nH]cnc21
InChIInChI=1S/C10H10N4O2/c1-2-16-6-14-4-7(3-11)8-9(14)12-5-13-10(8)15/h4-5H,2,6H2,1H3,(H,12,13,15)
InChIKeyMDPONJUTWMHKTI-UHFFFAOYSA-N
XLogP0.59
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 135456648) is 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCOCn1cc(C#N)c2c(=O)[nH]cnc21.
What is the InChIKey of 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is MDPONJUTWMHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-16-6-14-4-7(3-11)8-9(14)12-5-13-10(8)15/h4-5H,2,6H2,1H3,(H,12,13,15).
What are the key properties of 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 218.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135456648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).