1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea

C23H22N6O3 — CID 166208148

IUPAC1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea
SMILESCc1ccnc(-c2cccc(NC(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c2)n1
InChIInChI=1S/C23H22N6O3/c1-14-9-10-24-19(26-14)16-6-4-8-18(12-16)27-21(31)25-13-15-5-3-7-17(11-15)23(2)20(30)28-22(32)29-23/h3-12H,13H2,1-2H3,(H2,25,27,31)(H2,28,29,30,32)
InChIKeyITICTAFXWVNZEW-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.83
Rot. Bonds5

About 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea

1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea (PubChem CID 166208148) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea
PubChem CID166208148
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea
SMILESCc1ccnc(-c2cccc(NC(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c2)n1
InChIInChI=1S/C23H22N6O3/c1-14-9-10-24-19(26-14)16-6-4-8-18(12-16)27-21(31)25-13-15-5-3-7-17(11-15)23(2)20(30)28-22(32)29-23/h3-12H,13H2,1-2H3,(H2,25,27,31)(H2,28,29,30,32)
InChIKeyITICTAFXWVNZEW-UHFFFAOYSA-N
XLogP2.83
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-difluorophenyl)phenyl]-3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]urea
CID 166340548
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]urea
CID 166206329
2-(methylamino)-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]acetamide;hydrochloride
CID 119728481
N-[3-(4-methylpyrimidin-2-yl)phenyl]-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 154840518
4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide
CID 120933382
4-methyl-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55723008
N-[3-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl]-3-(methylsulfonylmethyl)benzamide
CID 51949404
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 111412039
7-amino-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]heptanamide
CID 119728470
acetic acid;5-[3-(aminomethyl)phenyl]-5-methylimidazolidine-2,4-dione
CID 162338446
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
CID 166409520
5-fluoro-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]benzamide
CID 166180357

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea (CID 166208148) is 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea is Cc1ccnc(-c2cccc(NC(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c2)n1.
What is the InChIKey of 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea?
The InChIKey is ITICTAFXWVNZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-9-10-24-19(26-14)16-6-4-8-18(12-16)27-21(31)25-13-15-5-3-7-17(11-15)23(2)20(30)28-22(32)29-23/h3-12H,13H2,1-2H3,(H2,25,27,31)(H2,28,29,30,32).
What are the key properties of 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea?
1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea has a molecular weight of 430.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 166208148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).