2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C10H13N3O2 — CID 116734521

IUPAC2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC(c1ncc(C#N)c(=O)[nH]1)C(C)C
InChIInChI=1S/C10H13N3O2/c1-6(2)8(15-3)9-12-5-7(4-11)10(14)13-9/h5-6,8H,1-3H3,(H,12,13,14)
InChIKeyAKHJQRAIYFSWEQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.99
Rot. Bonds3

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

2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 116734521) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID116734521
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOC(c1ncc(C#N)c(=O)[nH]1)C(C)C
InChIInChI=1S/C10H13N3O2/c1-6(2)8(15-3)9-12-5-7(4-11)10(14)13-9/h5-6,8H,1-3H3,(H,12,13,14)
InChIKeyAKHJQRAIYFSWEQ-UHFFFAOYSA-N
XLogP0.99
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189744
6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 104189747
2-(1-ethoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189748
2-(ethoxymethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189750
2-(4-methylmorpholin-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189780
2-(2-methoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189789
2-(4-ethylmorpholin-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189809
6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carbonitrile
CID 104189810
2-butan-2-yl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189821
2-(2-methoxypropan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189840
2-(1-methoxyethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189894
6-oxo-2-(4-propylmorpholin-2-yl)-1H-pyrimidine-5-carbonitrile
CID 104189895

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 116734521) is 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COC(c1ncc(C#N)c(=O)[nH]1)C(C)C.
What is the InChIKey of 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AKHJQRAIYFSWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6(2)8(15-3)9-12-5-7(4-11)10(14)13-9/h5-6,8H,1-3H3,(H,12,13,14).
What are the key properties of 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2-methylpropyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 116734521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).