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

C20H26N6O — CID 135724063

IUPAC(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCCN(CC)C(C)c1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c1C
InChIInChI=1S/C20H26N6O/c1-6-26(7-2)14(5)17-12(3)16(23-13(17)4)11-15-18(24-25-20(15)27)19-21-9-8-10-22-19/h8-11,14,23H,6-7H2,1-5H3,(H,25,27)/b15-11+
InChIKeyJKFYMQOEXSUERX-RVDMUPIBSA-N
MW366.47 g/mol
LogP2.74
Rot. Bonds6

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

(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (PubChem CID 135724063) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
PubChem CID135724063
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
SMILESCCN(CC)C(C)c1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c1C
InChIInChI=1S/C20H26N6O/c1-6-26(7-2)14(5)17-12(3)16(23-13(17)4)11-15-18(24-25-20(15)27)19-21-9-8-10-22-19/h8-11,14,23H,6-7H2,1-5H3,(H,25,27)/b15-11+
InChIKeyJKFYMQOEXSUERX-RVDMUPIBSA-N
XLogP2.74
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one (CID 135724063) is (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is CCN(CC)C(C)c1c(C)[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c1C.
What is the InChIKey of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
The InChIKey is JKFYMQOEXSUERX-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H26N6O/c1-6-26(7-2)14(5)17-12(3)16(23-13(17)4)11-15-18(24-25-20(15)27)19-21-9-8-10-22-19/h8-11,14,23H,6-7H2,1-5H3,(H,25,27)/b15-11+.
What are the key properties of (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one has a molecular weight of 366.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).