3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine

C21H25N7 — CID 137146950

IUPAC3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine
SMILESCC1=NNC(=Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)C1
InChIInChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,15H,10-14H2,1-2H3,(H,22,23,24,26)/b9-8+
InChIKeyYGUOFTXYGIBCOT-CMDGGOBGSA-N
MW375.48 g/mol
LogP2.80
Rot. Bonds4

About 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine

3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine (PubChem CID 137146950) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine.

Molecular Properties

Compound Name3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine
PubChem CID137146950
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine
SMILESCC1=NNC(=Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)C1
InChIInChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,15H,10-14H2,1-2H3,(H,22,23,24,26)/b9-8+
InChIKeyYGUOFTXYGIBCOT-CMDGGOBGSA-N
XLogP2.80
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine
CID 143436239
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
4-(4-methylpiperazin-1-yl)-2-[(Z)-2-phenylethenyl]quinazoline
CID 92914556
2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 171036322
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 58571305
1-methyl-4-(6-methyl-4-phenyl-2-pyridinyl)piperazine
CID 11010984
(E)-6-cyclopropyl-N-[6-(4-methylpiperazin-1-yl)-2-[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]pyrimidin-4-yl]diazinan-3-imine
CID 143436173
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794
(E)-5-methyl-N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethynyl)pyrimidin-4-yl]pyrazolidin-3-imine
CID 136968599
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 58571320

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine?
The IUPAC name of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine (CID 137146950) is 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine.
What is the SMILES notation for 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine?
The canonical SMILES for 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine is CC1=NNC(=Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)C1.
What is the InChIKey of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine?
The InChIKey is YGUOFTXYGIBCOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,15H,10-14H2,1-2H3,(H,22,23,24,26)/b9-8+.
What are the key properties of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine?
3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine has a molecular weight of 375.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine is sourced from PubChem (CID 137146950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).