N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C20H18IN5O2 — CID 70880304

IUPACN-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1I)C1CC1
InChIInChI=1S/C20H18IN5O2/c21-15-11-22-20(23-13-7-9-14(27)10-8-13)26-18(15)24-16-3-1-2-4-17(16)25-19(28)12-5-6-12/h1-4,7-12,27H,5-6H2,(H,25,28)(H2,22,23,24,26)
InChIKeyVVENMRLOTHEKIV-UHFFFAOYSA-N
MW487.30 g/mol
LogP4.62
Rot. Bonds6

About N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 70880304) has the molecular formula C20H18IN5O2 and a molecular weight of 487.30 g/mol. Its IUPAC name is N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID70880304
Molecular FormulaC20H18IN5O2
Molecular Weight487.30 g/mol
Exact Mass487.05
IUPAC NameN-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1I)C1CC1
InChIInChI=1S/C20H18IN5O2/c21-15-11-22-20(23-13-7-9-14(27)10-8-13)26-18(15)24-16-3-1-2-4-17(16)25-19(28)12-5-6-12/h1-4,7-12,27H,5-6H2,(H,25,28)(H2,22,23,24,26)
InChIKeyVVENMRLOTHEKIV-UHFFFAOYSA-N
XLogP4.62
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 70880304) is N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is O=C(Nc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1I)C1CC1.
What is the InChIKey of N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is VVENMRLOTHEKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN5O2/c21-15-11-22-20(23-13-7-9-14(27)10-8-13)26-18(15)24-16-3-1-2-4-17(16)25-19(28)12-5-6-12/h1-4,7-12,27H,5-6H2,(H,25,28)(H2,22,23,24,26).
What are the key properties of N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 487.30 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 70880304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).