(3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one

C20H28N6O — CID 167020658

IUPAC(3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc(=C/CC)/c(=C\C)c(=O)n1C(C)C
InChIInChI=1S/C20H28N6O/c1-6-8-14-9-15(26(12(3)4)20(27)16(14)7-2)10-23-19-17(13(5)21)18(22)24-11-25-19/h7-9,11-12,21H,6,10H2,1-5H3,(H3,22,23,24,25)/b14-8-,16-7+,21-13+
InChIKeyLFOWLXMBYNKQFD-KRTDTGTHSA-N
MW368.49 g/mol
LogP1.79
Rot. Bonds6

About (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one

(3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one (PubChem CID 167020658) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one.

Molecular Properties

Compound Name(3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
PubChem CID167020658
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc(=C/CC)/c(=C\C)c(=O)n1C(C)C
InChIInChI=1S/C20H28N6O/c1-6-8-14-9-15(26(12(3)4)20(27)16(14)7-2)10-23-19-17(13(5)21)18(22)24-11-25-19/h7-9,11-12,21H,6,10H2,1-5H3,(H3,22,23,24,25)/b14-8-,16-7+,21-13+
InChIKeyLFOWLXMBYNKQFD-KRTDTGTHSA-N
XLogP1.79
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455
(3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
CID 163590013
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
CID 144752622
5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 143963947
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
CID 144620402
3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
CID 138659626
tert-butyl N-[2-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pentyl]-N-methylcarbamate;ethane
CID 144923728
4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine
CID 138659597
3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 126756134
3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 137483679

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
The IUPAC name of (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one (CID 167020658) is (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one.
What is the SMILES notation for (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
The canonical SMILES for (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one is [H]/N=C(\C)c1c(N)ncnc1NCc1cc(=C/CC)/c(=C\C)c(=O)n1C(C)C.
What is the InChIKey of (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
The InChIKey is LFOWLXMBYNKQFD-KRTDTGTHSA-N. The full InChI is InChI=1S/C20H28N6O/c1-6-8-14-9-15(26(12(3)4)20(27)16(14)7-2)10-23-19-17(13(5)21)18(22)24-11-25-19/h7-9,11-12,21H,6,10H2,1-5H3,(H3,22,23,24,25)/b14-8-,16-7+,21-13+.
What are the key properties of (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
(3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one has a molecular weight of 368.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one is sourced from PubChem (CID 167020658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).