2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

C13H13N5O — CID 135849718

IUPAC2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-2-11-17-12(10(6-14)13(19)18-11)16-8-9-4-3-5-15-7-9/h3-5,7H,2,8H2,1H3,(H2,16,17,18,19)
InChIKeyCJXVSVGUTVSAPF-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.21
Rot. Bonds4

About 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile (PubChem CID 135849718) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
PubChem CID135849718
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-2-11-17-12(10(6-14)13(19)18-11)16-8-9-4-3-5-15-7-9/h3-5,7H,2,8H2,1H3,(H2,16,17,18,19)
InChIKeyCJXVSVGUTVSAPF-UHFFFAOYSA-N
XLogP1.21
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile (CID 135849718) is 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile is CCc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The InChIKey is CJXVSVGUTVSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-11-17-12(10(6-14)13(19)18-11)16-8-9-4-3-5-15-7-9/h3-5,7H,2,8H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135849718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).