4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide

C22H23N7O3 — CID 57308276

IUPAC4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide
SMILES[H]/N=C(\N)c1ccc(C(N)=O)c(OC2=NC(Oc3cccc(C4=NCCN4C)c3)=NCC2)c1
InChIInChI=1S/C22H23N7O3/c1-29-10-9-26-21(29)14-3-2-4-15(11-14)31-22-27-8-7-18(28-22)32-17-12-13(19(23)24)5-6-16(17)20(25)30/h2-6,11-12H,7-10H2,1H3,(H3,23,24)(H2,25,30)
InChIKeySLMFJXMOJRVDFG-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.38
Rot. Bonds5

About 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide

4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide (PubChem CID 57308276) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide
PubChem CID57308276
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide
SMILES[H]/N=C(\N)c1ccc(C(N)=O)c(OC2=NC(Oc3cccc(C4=NCCN4C)c3)=NCC2)c1
InChIInChI=1S/C22H23N7O3/c1-29-10-9-26-21(29)14-3-2-4-15(11-14)31-22-27-8-7-18(28-22)32-17-12-13(19(23)24)5-6-16(17)20(25)30/h2-6,11-12H,7-10H2,1H3,(H3,23,24)(H2,25,30)
InChIKeySLMFJXMOJRVDFG-UHFFFAOYSA-N
XLogP1.38
TPSA151.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoic acid
CID 57266213
tert-butyl 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
CID 57017056
4-(dimethylamino)-3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzonitrile
CID 57231528
tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
CID 57069886
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
CID 135845314
methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate
CID 135702847
3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide
CID 135671142
3-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-oxo-5,7-dihydro-1H-pteridin-4-yl]oxy]-4-phenoxybenzenecarboximidamide
CID 135802855
3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide
CID 135531320
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylpentanoic acid
CID 135845382
3-[6-(1-ethylpiperidin-4-yl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide
CID 135671132
ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate
CID 135845378

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide?
The IUPAC name of 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide (CID 57308276) is 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide.
What is the SMILES notation for 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide?
The canonical SMILES for 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide is [H]/N=C(\N)c1ccc(C(N)=O)c(OC2=NC(Oc3cccc(C4=NCCN4C)c3)=NCC2)c1.
What is the InChIKey of 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide?
The InChIKey is SLMFJXMOJRVDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-29-10-9-26-21(29)14-3-2-4-15(11-14)31-22-27-8-7-18(28-22)32-17-12-13(19(23)24)5-6-16(17)20(25)30/h2-6,11-12H,7-10H2,1H3,(H3,23,24)(H2,25,30).
What are the key properties of 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide?
4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide has a molecular weight of 433.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide is sourced from PubChem (CID 57308276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).