2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile

C23H36N6 — CID 87662326

IUPAC2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile
SMILESCC(C)N1CCC(N2C=CCN(CCCN3CCCCC3)C2=C(C#N)C#N)CC1
InChIInChI=1S/C23H36N6/c1-20(2)27-16-8-22(9-17-27)29-15-7-14-28(23(29)21(18-24)19-25)13-6-12-26-10-4-3-5-11-26/h7,15,20,22H,3-6,8-14,16-17H2,1-2H3
InChIKeyPVKPILKNUKTDBM-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.13
Rot. Bonds6

About 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile

2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile (PubChem CID 87662326) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile
PubChem CID87662326
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile
SMILESCC(C)N1CCC(N2C=CCN(CCCN3CCCCC3)C2=C(C#N)C#N)CC1
InChIInChI=1S/C23H36N6/c1-20(2)27-16-8-22(9-17-27)29-15-7-14-28(23(29)21(18-24)19-25)13-6-12-26-10-4-3-5-11-26/h7,15,20,22H,3-6,8-14,16-17H2,1-2H3
InChIKeyPVKPILKNUKTDBM-UHFFFAOYSA-N
XLogP3.13
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
CID 87663210
2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87662448
2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87661258
2-isocyano-2-[1-(1-propan-2-ylpiperidin-4-yl)-3-(3-thiomorpholin-4-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 76603700
bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
CID 86632471
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662144
2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 76603656
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 76603621
3-[6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-2H-pyridin-1-yl]propanenitrile
CID 141430029
2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662467
2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 76603664
2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 91343488

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile (CID 87662326) is 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile is CC(C)N1CCC(N2C=CCN(CCCN3CCCCC3)C2=C(C#N)C#N)CC1.
What is the InChIKey of 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile?
The InChIKey is PVKPILKNUKTDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-20(2)27-16-8-22(9-17-27)29-15-7-14-28(23(29)21(18-24)19-25)13-6-12-26-10-4-3-5-11-26/h7,15,20,22H,3-6,8-14,16-17H2,1-2H3.
What are the key properties of 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile?
2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile has a molecular weight of 396.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87662326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).