(4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one

C19H18N4O2 — CID 153375311

IUPAC(4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one
SMILES[H]/N=C1/C(c2n/c(=C/C=C\C)c(=C)c(=O)[nH]2)=C(O)CN1c1ccccc1
InChIInChI=1S/C19H18N4O2/c1-3-4-10-14-12(2)19(25)22-18(21-14)16-15(24)11-23(17(16)20)13-8-6-5-7-9-13/h3-10,20,24H,2,11H2,1H3,(H,21,22,25)/b4-3-,14-10+,20-17-
InChIKeyJJJXREGQLQUIHH-XBZUIBSJSA-N
MW334.38 g/mol
LogP1.30
Rot. Bonds3

About (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one

(4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one (PubChem CID 153375311) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one
PubChem CID153375311
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one
SMILES[H]/N=C1/C(c2n/c(=C/C=C\C)c(=C)c(=O)[nH]2)=C(O)CN1c1ccccc1
InChIInChI=1S/C19H18N4O2/c1-3-4-10-14-12(2)19(25)22-18(21-14)16-15(24)11-23(17(16)20)13-8-6-5-7-9-13/h3-10,20,24H,2,11H2,1H3,(H,21,22,25)/b4-3-,14-10+,20-17-
InChIKeyJJJXREGQLQUIHH-XBZUIBSJSA-N
XLogP1.30
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135816322
6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496616
6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424159
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135653617
6-bromo-2-[3-hydroxy-5-imino-1-(2-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424158
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
2-[5-hydroxy-7-imino-1-(4-methoxyphenyl)-3,4-dihydro-2H-azepin-6-yl]-3H-quinazolin-4-one
CID 135556436
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135420573
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496612

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one?
The IUPAC name of (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one (CID 153375311) is (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one.
What is the SMILES notation for (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one?
The canonical SMILES for (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one is [H]/N=C1/C(c2n/c(=C/C=C\C)c(=C)c(=O)[nH]2)=C(O)CN1c1ccccc1.
What is the InChIKey of (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one?
The InChIKey is JJJXREGQLQUIHH-XBZUIBSJSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-3-4-10-14-12(2)19(25)22-18(21-14)16-15(24)11-23(17(16)20)13-8-6-5-7-9-13/h3-10,20,24H,2,11H2,1H3,(H,21,22,25)/b4-3-,14-10+,20-17-.
What are the key properties of (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one?
(4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one has a molecular weight of 334.38 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-but-2-enylidene]-2-(3-hydroxy-5-imino-1-phenyl-2H-pyrrol-4-yl)-5-methylidene-1H-pyrimidin-6-one is sourced from PubChem (CID 153375311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).