4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide

C21H17IN6O — CID 121073990

IUPAC4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1nccn1-c1cc(Nc2ccc(NC(=O)c3ccc(I)cc3)cc2)ncn1
InChIInChI=1S/C21H17IN6O/c1-14-23-10-11-28(14)20-12-19(24-13-25-20)26-17-6-8-18(9-7-17)27-21(29)15-2-4-16(22)5-3-15/h2-13H,1H3,(H,27,29)(H,24,25,26)
InChIKeyNOSUUXCDMGQFEH-UHFFFAOYSA-N
MW496.31 g/mol
LogP4.57
Rot. Bonds5

About 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide

4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 121073990) has the molecular formula C21H17IN6O and a molecular weight of 496.31 g/mol. Its IUPAC name is 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID121073990
Molecular FormulaC21H17IN6O
Molecular Weight496.31 g/mol
Exact Mass496.05
IUPAC Name4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1nccn1-c1cc(Nc2ccc(NC(=O)c3ccc(I)cc3)cc2)ncn1
InChIInChI=1S/C21H17IN6O/c1-14-23-10-11-28(14)20-12-19(24-13-25-20)26-17-6-8-18(9-7-17)27-21(29)15-2-4-16(22)5-3-15/h2-13H,1H3,(H,27,29)(H,24,25,26)
InChIKeyNOSUUXCDMGQFEH-UHFFFAOYSA-N
XLogP4.57
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide
CID 121073995
1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074302
2,5-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073969
4-methyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122291920
2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122291877
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122291838
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 121073957
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122291908
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074292
N-(4-fluorophenyl)-6-(2-methylimidazol-1-yl)pyrimidin-4-amine
CID 154829351
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenoxyacetamide
CID 121073956
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-4-oxochromene-2-carboxamide
CID 122291827

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide (CID 121073990) is 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1nccn1-c1cc(Nc2ccc(NC(=O)c3ccc(I)cc3)cc2)ncn1.
What is the InChIKey of 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is NOSUUXCDMGQFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN6O/c1-14-23-10-11-28(14)20-12-19(24-13-25-20)26-17-6-8-18(9-7-17)27-21(29)15-2-4-16(22)5-3-15/h2-13H,1H3,(H,27,29)(H,24,25,26).
What are the key properties of 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 496.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 121073990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).