6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile

C9H11N5 — CID 130551443

IUPAC6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(NC/C=C/CN)ncn1
InChIInChI=1S/C9H11N5/c10-3-1-2-4-12-9-5-8(6-11)13-7-14-9/h1-2,5,7H,3-4,10H2,(H,12,13,14)/b2-1+
InChIKeySHBLXHCUUIBSKS-OWOJBTEDSA-N
MW189.22 g/mol
LogP0.28
Rot. Bonds4

About 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile

6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile (PubChem CID 130551443) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile
PubChem CID130551443
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(NC/C=C/CN)ncn1
InChIInChI=1S/C9H11N5/c10-3-1-2-4-12-9-5-8(6-11)13-7-14-9/h1-2,5,7H,3-4,10H2,(H,12,13,14)/b2-1+
InChIKeySHBLXHCUUIBSKS-OWOJBTEDSA-N
XLogP0.28
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-fluoroethylamino)pyrimidine-4-carbonitrile
CID 130478010
6-(2,2,2-trifluoroethylamino)pyrimidine-4-carbonitrile
CID 130551187
6-(methylamino)pyrimidine-4-carbonitrile
CID 22498876
6-(3,3-dimethylbutylamino)pyrimidine-4-carbonitrile
CID 115143037
3-[(6-cyanopyrimidin-4-yl)amino]propanamide
CID 126973504
6-(1-aminopropan-2-ylamino)pyrimidine-4-carbonitrile
CID 130551438
6-[2-(4-bromophenyl)ethylamino]pyrimidine-4-carbonitrile
CID 115143046
6-[2-(methylamino)propylamino]pyrimidine-4-carbonitrile
CID 130551444
6-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carbonitrile
CID 115142887
6-(3H-benzimidazol-5-ylmethylamino)pyrimidine-4-carbonitrile
CID 115142943
6-(2-cyclobutylethylamino)pyrimidine-4-carbonitrile
CID 115143093
6-[[2-(4-bromophenyl)-2-methylpropyl]amino]pyrimidine-4-carbonitrile
CID 115143141

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile (CID 130551443) is 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile is N#Cc1cc(NC/C=C/CN)ncn1.
What is the InChIKey of 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile?
The InChIKey is SHBLXHCUUIBSKS-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H11N5/c10-3-1-2-4-12-9-5-8(6-11)13-7-14-9/h1-2,5,7H,3-4,10H2,(H,12,13,14)/b2-1+.
What are the key properties of 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile?
6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile has a molecular weight of 189.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-4-aminobut-2-enyl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 130551443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).