1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea

C23H23N7O — CID 56920804

IUPAC1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1
InChIInChI=1S/C23H23N7O/c1-3-17-5-4-6-20(13-17)29-23(31)28-19-9-7-18(8-10-19)27-21-14-22(26-16(2)25-21)30-12-11-24-15-30/h4-15H,3H2,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeyFOYMDRNPTAHZSD-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.92
Rot. Bonds6

About 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea

1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 56920804) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID56920804
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1
InChIInChI=1S/C23H23N7O/c1-3-17-5-4-6-20(13-17)29-23(31)28-19-9-7-18(8-10-19)27-21-14-22(26-16(2)25-21)30-12-11-24-15-30/h4-15H,3H2,1-2H3,(H,25,26,27)(H2,28,29,31)
InChIKeyFOYMDRNPTAHZSD-UHFFFAOYSA-N
XLogP4.92
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 70702579
1-(2-chlorophenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 56920689
2,6-difluoro-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 70702892
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-2-naphthalen-1-ylacetamide
CID 122291584
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-3-methylbutanamide
CID 70702650
2-(4-fluorophenyl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 70703585
(2R)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-2-phenylbutanamide
CID 122291533
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]pyridine-2-carboxamide
CID 122291528
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-2-pyrimidin-2-yloxyacetamide
CID 121086772
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-3-methoxybenzamide
CID 121073870
2-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122291598
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 122291620

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea (CID 56920804) is 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea is CCc1cccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is FOYMDRNPTAHZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-3-17-5-4-6-20(13-17)29-23(31)28-19-9-7-18(8-10-19)27-21-14-22(26-16(2)25-21)30-12-11-24-15-30/h4-15H,3H2,1-2H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea?
1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 413.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 56920804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).