2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C10H13N3O2 — CID 116734529

IUPAC2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCC(OC)c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C10H13N3O2/c1-3-4-8(15-2)9-12-6-7(5-11)10(14)13-9/h6,8H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyCVPTUYXJIXGWQM-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.13
Rot. Bonds4

About 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116734529) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116734529
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCC(OC)c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C10H13N3O2/c1-3-4-8(15-2)9-12-6-7(5-11)10(14)13-9/h6,8H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyCVPTUYXJIXGWQM-UHFFFAOYSA-N
XLogP1.13
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116734529) is 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCC(OC)c1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CVPTUYXJIXGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-3-4-8(15-2)9-12-6-7(5-11)10(14)13-9/h6,8H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116734529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).