2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile

C13H19N5O2 — CID 115354846

IUPAC2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile
SMILESCOc1cc(OC)nc(N2CCN(C(C)C#N)CC2)n1
InChIInChI=1S/C13H19N5O2/c1-10(9-14)17-4-6-18(7-5-17)13-15-11(19-2)8-12(16-13)20-3/h8,10H,4-7H2,1-3H3
InChIKeyBFRNYQKVFIJDQX-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.53
Rot. Bonds4

About 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile

2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile (PubChem CID 115354846) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile
PubChem CID115354846
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile
SMILESCOc1cc(OC)nc(N2CCN(C(C)C#N)CC2)n1
InChIInChI=1S/C13H19N5O2/c1-10(9-14)17-4-6-18(7-5-17)13-15-11(19-2)8-12(16-13)20-3/h8,10H,4-7H2,1-3H3
InChIKeyBFRNYQKVFIJDQX-UHFFFAOYSA-N
XLogP0.53
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 172892794
2-[4-[(6-methoxy-2-pyridinyl)methyl]piperazin-1-yl]propanenitrile
CID 63984499
2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile
CID 116648272
4,6-dimethoxy-2-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine
CID 97436267
1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 136542255
2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propanenitrile
CID 65417963
2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 115354832
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanenitrile
CID 136973037
1-[1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627918
2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanenitrile
CID 65209826
2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
CID 113293068
1-(4,6-dimethoxypyrimidin-2-yl)piperidine-4-carbaldehyde
CID 115355577

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile (CID 115354846) is 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile is COc1cc(OC)nc(N2CCN(C(C)C#N)CC2)n1.
What is the InChIKey of 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile?
The InChIKey is BFRNYQKVFIJDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-10(9-14)17-4-6-18(7-5-17)13-15-11(19-2)8-12(16-13)20-3/h8,10H,4-7H2,1-3H3.
What are the key properties of 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile?
2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile has a molecular weight of 277.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 115354846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).