(5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione

C21H19N5O4 — CID 135454102

IUPAC(5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)N/C(=N\c2nc(Cc3ccc(O)cc3)cn2Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H19N5O4/c1-25-19(29)18(24-21(25)30)23-20-22-15(10-13-2-6-16(27)7-3-13)12-26(20)11-14-4-8-17(28)9-5-14/h2-9,12,27-28H,10-11H2,1H3,(H,22,23,24,30)
InChIKeyMQJROUNNFORFQI-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.14
Rot. Bonds5

About (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione

(5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione (PubChem CID 135454102) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione
PubChem CID135454102
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name(5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)N/C(=N\c2nc(Cc3ccc(O)cc3)cn2Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H19N5O4/c1-25-19(29)18(24-21(25)30)23-20-22-15(10-13-2-6-16(27)7-3-13)12-26(20)11-14-4-8-17(28)9-5-14/h2-9,12,27-28H,10-11H2,1H3,(H,22,23,24,30)
InChIKeyMQJROUNNFORFQI-UHFFFAOYSA-N
XLogP2.14
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 145925550
(S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propan-1-one
CID 44410515
8-(Butyl)-1-methyl-7-p-hydroxyphenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 44478400
8-(Butyl)-1-methyl-7-m-hydroxyphenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 44478939
3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 136042294
N-[5-(4-hydroxy-3-methylphenyl)-1-methyl-1H-imidazol-2-yl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 154681697
Isonaamidine E
CID 135517487
Naamidine A
CID 135455949
5-[1-(4-Hydroxy-benzyl)-4-(4-methoxy-benzyl)-1H-imidazol-2-ylamino]-3-methyl-imidazole-2,4-dione
CID 135512509
H-Sar-D-Arg-Val-Tyr-Ile-His-D-Pro-D-Phe-NH2
CID 44365552
(S)-N-((S)-1-((S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamide
CID 44428883
methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-hydroxyphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71579619

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione (CID 135454102) is (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione is CN1C(=O)N/C(=N\c2nc(Cc3ccc(O)cc3)cn2Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione?
The InChIKey is MQJROUNNFORFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-25-19(29)18(24-21(25)30)23-20-22-15(10-13-2-6-16(27)7-3-13)12-26(20)11-14-4-8-17(28)9-5-14/h2-9,12,27-28H,10-11H2,1H3,(H,22,23,24,30).
What are the key properties of (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione?
(5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione has a molecular weight of 405.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 135454102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).