(6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

C22H22N4O2 — CID 46254239

IUPAC(6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(CC)cc3)c2C)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C22H22N4O2/c1-5-16-6-8-18(9-7-16)25-13(2)10-17(15(25)4)12-19-21(23)26-20(24-22(19)27)11-14(3)28-26/h6-12,23H,5H2,1-4H3/b19-12-,23-21-
InChIKeyUYFIAYXSDYOMOE-RINAVELBSA-N
MW374.44 g/mol
LogP4.11
Rot. Bonds3

About (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

(6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (PubChem CID 46254239) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
PubChem CID46254239
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(CC)cc3)c2C)/C(=O)N=C2C=C(C)ON2/1
InChIInChI=1S/C22H22N4O2/c1-5-16-6-8-18(9-7-16)25-13(2)10-17(15(25)4)12-19-21(23)26-20(24-22(19)27)11-14(3)28-26/h6-12,23H,5H2,1-4H3/b19-12-,23-21-
InChIKeyUYFIAYXSDYOMOE-RINAVELBSA-N
XLogP4.11
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254486
6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271629
2-(2-chlorophenyl)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3761149
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6059782
7-imino-2-methyl-6-[(4-oxochromen-3-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 4886012
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6380922
(6Z)-6-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6224665
6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3361248
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4520757
(6E)-6-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46500169
(6Z)-7-imino-2-methyl-6-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254278
(6Z)-3-ethylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505301

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The IUPAC name of (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one (CID 46254239) is (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one.
What is the SMILES notation for (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The canonical SMILES for (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(CC)cc3)c2C)/C(=O)N=C2C=C(C)ON2/1.
What is the InChIKey of (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
The InChIKey is UYFIAYXSDYOMOE-RINAVELBSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-5-16-6-8-18(9-7-16)25-13(2)10-17(15(25)4)12-19-21(23)26-20(24-22(19)27)11-14(3)28-26/h6-12,23H,5H2,1-4H3/b19-12-,23-21-.
What are the key properties of (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one?
(6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one has a molecular weight of 374.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one is sourced from PubChem (CID 46254239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).