(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one

C20H26N6O — CID 135723949

IUPAC(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
SMILESCCN(CC)CCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c1C
InChIInChI=1S/C20H26N6O/c1-5-26(6-2)10-8-15-13(3)18(23-14(15)4)11-16-19(24-25-20(16)27)17-7-9-21-12-22-17/h7,9,11-12,23H,5-6,8,10H2,1-4H3,(H,25,27)/b16-11+
InChIKeyVGDLFXBQYLCUJH-LFIBNONCSA-N
MW366.47 g/mol
LogP2.22
Rot. Bonds7

About (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one

(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (PubChem CID 135723949) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
PubChem CID135723949
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
SMILESCCN(CC)CCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c1C
InChIInChI=1S/C20H26N6O/c1-5-26(6-2)10-8-15-13(3)18(23-14(15)4)11-16-19(24-25-20(16)27)17-7-9-21-12-22-17/h7,9,11-12,23H,5-6,8,10H2,1-4H3,(H,25,27)/b16-11+
InChIKeyVGDLFXBQYLCUJH-LFIBNONCSA-N
XLogP2.22
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-(butylamino)pyrimidin-4-yl)-3-oxo-N-(3-(pyridin-3-yl)propyl)-2,3-dihydropyridazine-4-carboxamide
CID 9822667
4-[4-(2-Diethylamino-ethyl)-3,5-dimethyl-1H-pyrrol-2-ylmethylene]-5-pyrazin-2-yl-2,4-dihydro-pyrazol-3-one
CID 136048734
US10280150, Cmpd No I-82
CID 145995774
(4Z)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 136109051
1-ethyl-4-({[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
CID 46995658
4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 150501599
4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770786
N-(3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
CID 50975631
2-ethyl-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1H-pyrrole-3-carboxamide
CID 137844575
N-{[2-(Diethylamino)pyridin-3-YL]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-YL)acetamide
CID 56753831
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
3-[2-(dimethylamino)pyrimidin-5-yl]-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]prop-2-enamide
CID 168452106

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (CID 135723949) is (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is CCN(CC)CCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c1C.
What is the InChIKey of (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The InChIKey is VGDLFXBQYLCUJH-LFIBNONCSA-N. The full InChI is InChI=1S/C20H26N6O/c1-5-26(6-2)10-8-15-13(3)18(23-14(15)4)11-16-19(24-25-20(16)27)17-7-9-21-12-22-17/h7,9,11-12,23H,5-6,8,10H2,1-4H3,(H,25,27)/b16-11+.
What are the key properties of (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one has a molecular weight of 366.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).