(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

C22H30N6O — CID 135723951

IUPAC(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
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C(C)C)c1CCCCN(C)C
InChIInChI=1S/C22H30N6O/c1-14(2)19-16(9-6-7-12-28(4)5)15(3)25-18(19)13-17-20(26-27-22(17)29)21-23-10-8-11-24-21/h8,10-11,13-14,25H,6-7,9,12H2,1-5H3,(H,27,29)/b17-13+
InChIKeyKIWPSFXARQEPNL-GHRIWEEISA-N
MW394.52 g/mol
LogP3.04
Rot. Bonds8

About (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

(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 (PubChem CID 135723951) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135723951
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(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
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C(C)C)c1CCCCN(C)C
InChIInChI=1S/C22H30N6O/c1-14(2)19-16(9-6-7-12-28(4)5)15(3)25-18(19)13-17-20(26-27-22(17)29)21-23-10-8-11-24-21/h8,10-11,13-14,25H,6-7,9,12H2,1-5H3,(H,27,29)/b17-13+
InChIKeyKIWPSFXARQEPNL-GHRIWEEISA-N
XLogP3.04
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.04
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': 'Aliphatic_long_chain', '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
N-[(E)-[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]pyridine-4-carboxamide
CID 6390219
cyclobutyl-[3-[4-[2-(propylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739879
cyclopropyl-[3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739900
cyclopropyl-[3-[4-[2-(2-methylpropylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739901
cyclobutyl-[3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739902
1-[4-(5-cyclohexyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 118741386
N-[[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-4-pyridinecarboxamide
CID 4968034
5-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-ethylpyrimidine
CID 56717634
(4S)-1-(2-methylpropyl)-4-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-2-one
CID 28099612
[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 95188705
2-ethyl-N-methyl-N-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]pyrimidine-5-carboxamide
CID 97189691

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]c(/C=C2/C(=O)NN=C2c2ncccn2)c(C(C)C)c1CCCCN(C)C.
What is the InChIKey of (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?
The InChIKey is KIWPSFXARQEPNL-GHRIWEEISA-N. The full InChI is InChI=1S/C22H30N6O/c1-14(2)19-16(9-6-7-12-28(4)5)15(3)25-18(19)13-17-20(26-27-22(17)29)21-23-10-8-11-24-21/h8,10-11,13-14,25H,6-7,9,12H2,1-5H3,(H,27,29)/b17-13+.
What are the key properties of (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?
(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 has a molecular weight of 394.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135723951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).