4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile

C10H10N4 — CID 170474921

IUPAC4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile
SMILESCN(C)c1ncc(C#CCC#N)cn1
InChIInChI=1S/C10H10N4/c1-14(2)10-12-7-9(8-13-10)5-3-4-6-11/h7-8H,4H2,1-2H3
InChIKeyLWVOVJYCNQINAW-UHFFFAOYSA-N
MW186.22 g/mol
LogP0.81
Rot. Bonds1

About 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile

4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile (PubChem CID 170474921) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile
PubChem CID170474921
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile
SMILESCN(C)c1ncc(C#CCC#N)cn1
InChIInChI=1S/C10H10N4/c1-14(2)10-12-7-9(8-13-10)5-3-4-6-11/h7-8H,4H2,1-2H3
InChIKeyLWVOVJYCNQINAW-UHFFFAOYSA-N
XLogP0.81
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile?
The IUPAC name of 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile (CID 170474921) is 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile.
What is the SMILES notation for 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile?
The canonical SMILES for 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile is CN(C)c1ncc(C#CCC#N)cn1.
What is the InChIKey of 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile?
The InChIKey is LWVOVJYCNQINAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4/c1-14(2)10-12-7-9(8-13-10)5-3-4-6-11/h7-8H,4H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile?
4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile has a molecular weight of 186.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile is sourced from PubChem (CID 170474921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).