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

C19H22N6O2 — CID 135723916

IUPAC(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CN1CCOCC1
InChIInChI=1S/C19H22N6O2/c1-12-16(10-25-3-5-27-6-4-25)13(2)22-17(12)7-15-18(23-24-19(15)26)14-8-20-11-21-9-14/h7-9,11,22H,3-6,10H2,1-2H3,(H,24,26)/b15-7+
InChIKeyNNGRBZRKXIAICE-VIZOYTHASA-N
MW366.43 g/mol
LogP1.17
Rot. Bonds4

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

(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (PubChem CID 135723916) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
PubChem CID135723916
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CN1CCOCC1
InChIInChI=1S/C19H22N6O2/c1-12-16(10-25-3-5-27-6-4-25)13(2)22-17(12)7-15-18(23-24-19(15)26)14-8-20-11-21-9-14/h7-9,11,22H,3-6,10H2,1-2H3,(H,24,26)/b15-7+
InChIKeyNNGRBZRKXIAICE-VIZOYTHASA-N
XLogP1.17
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 95042991
4-[2-[[4-[2-(diethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660046
4-[2-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660197
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723928
(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723935
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723937
(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723939
(4E)-4-[[3-cyclopropyl-5-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723947
(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723949
(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723951
(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723958
(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723973

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (CID 135723916) is (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CN1CCOCC1.
What is the InChIKey of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The InChIKey is NNGRBZRKXIAICE-VIZOYTHASA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12-16(10-25-3-5-27-6-4-25)13(2)22-17(12)7-15-18(23-24-19(15)26)14-8-20-11-21-9-14/h7-9,11,22H,3-6,10H2,1-2H3,(H,24,26)/b15-7+.
What are the key properties of (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one has a molecular weight of 366.43 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).