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

C18H22N6O — CID 135724009

IUPAC(4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c1C
InChIInChI=1S/C18H22N6O/c1-4-19-6-5-14-11(2)16(22-12(14)3)7-15-17(23-24-18(15)25)13-8-20-10-21-9-13/h7-10,19,22H,4-6H2,1-3H3,(H,24,25)/b15-7+
InChIKeyAPOCKDNJBMEVTG-VIZOYTHASA-N
MW338.42 g/mol
LogP1.49
Rot. Bonds6

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

(4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (PubChem CID 135724009) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
PubChem CID135724009
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c1C
InChIInChI=1S/C18H22N6O/c1-4-19-6-5-14-11(2)16(22-12(14)3)7-15-17(23-24-18(15)25)13-8-20-10-21-9-13/h7-10,19,22H,4-6H2,1-3H3,(H,24,25)/b15-7+
InChIKeyAPOCKDNJBMEVTG-VIZOYTHASA-N
XLogP1.49
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (CID 135724009) is (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is CCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c1C.
What is the InChIKey of (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The InChIKey is APOCKDNJBMEVTG-VIZOYTHASA-N. The full InChI is InChI=1S/C18H22N6O/c1-4-19-6-5-14-11(2)16(22-12(14)3)7-15-17(23-24-18(15)25)13-8-20-10-21-9-13/h7-10,19,22H,4-6H2,1-3H3,(H,24,25)/b15-7+.
What are the key properties of (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one has a molecular weight of 338.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).