4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile

C14H21N7 — CID 142173752

IUPAC4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile
SMILES[H]/N=C/c1c(NCCCC#N)ncnc1N1CCN(C)CC1
InChIInChI=1S/C14H21N7/c1-20-6-8-21(9-7-20)14-12(10-16)13(18-11-19-14)17-5-3-2-4-15/h10-11,16H,2-3,5-9H2,1H3,(H,17,18,19)/b16-10+
InChIKeyBGGFADDKSGNRMV-MHWRWJLKSA-N
MW287.37 g/mol
LogP0.94
Rot. Bonds6

About 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile

4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile (PubChem CID 142173752) has the molecular formula C14H21N7 and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile
PubChem CID142173752
Molecular FormulaC14H21N7
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC Name4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile
SMILES[H]/N=C/c1c(NCCCC#N)ncnc1N1CCN(C)CC1
InChIInChI=1S/C14H21N7/c1-20-6-8-21(9-7-20)14-12(10-16)13(18-11-19-14)17-5-3-2-4-15/h10-11,16H,2-3,5-9H2,1H3,(H,17,18,19)/b16-10+
InChIKeyBGGFADDKSGNRMV-MHWRWJLKSA-N
XLogP0.94
TPSA91.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile?
The IUPAC name of 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile (CID 142173752) is 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile.
What is the SMILES notation for 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile?
The canonical SMILES for 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile is [H]/N=C/c1c(NCCCC#N)ncnc1N1CCN(C)CC1.
What is the InChIKey of 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile?
The InChIKey is BGGFADDKSGNRMV-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H21N7/c1-20-6-8-21(9-7-20)14-12(10-16)13(18-11-19-14)17-5-3-2-4-15/h10-11,16H,2-3,5-9H2,1H3,(H,17,18,19)/b16-10+.
What are the key properties of 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile?
4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile has a molecular weight of 287.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile is sourced from PubChem (CID 142173752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).