2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C11H13N3O3 — CID 116782615

IUPAC2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC1(c2ncc(C#N)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H13N3O3/c1-16-11(2-4-17-5-3-11)10-13-7-8(6-12)9(15)14-10/h7H,2-5H2,1H3,(H,13,14,15)
InChIKeyZXNGPOGNUVRFRK-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.29
Rot. Bonds2

About 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116782615) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116782615
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC1(c2ncc(C#N)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H13N3O3/c1-16-11(2-4-17-5-3-11)10-13-7-8(6-12)9(15)14-10/h7H,2-5H2,1H3,(H,13,14,15)
InChIKeyZXNGPOGNUVRFRK-UHFFFAOYSA-N
XLogP0.29
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189773
2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189786
2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189807
2-(1-methoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104612125
2-(4-ethoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563471
2-(1-ethoxycyclopentyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563472
2-(1-ethoxycyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563473
5-(aminomethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 113563476
5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114205214
2-(4-methoxyoxan-4-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206190
2-(1-methoxycyclobutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734520
2-(1-ethoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116734527

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116782615) is 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is COC1(c2ncc(C#N)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZXNGPOGNUVRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-16-11(2-4-17-5-3-11)10-13-7-8(6-12)9(15)14-10/h7H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 235.24 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116782615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).