2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol

C22H17I2N3O — CID 163543738

IUPAC2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol
SMILESOC(CNc1cc(-c2ccc(I)c(I)c2)ncn1)c1ccc2ccccc2c1
InChIInChI=1S/C22H17I2N3O/c23-18-8-7-16(10-19(18)24)20-11-22(27-13-26-20)25-12-21(28)17-6-5-14-3-1-2-4-15(14)9-17/h1-11,13,21,28H,12H2,(H,25,26,27)
InChIKeyFDGDOOBNSCBHLC-UHFFFAOYSA-N
MW593.21 g/mol
LogP5.65
Rot. Bonds5

About 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol

2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol (PubChem CID 163543738) has the molecular formula C22H17I2N3O and a molecular weight of 593.21 g/mol. Its IUPAC name is 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol.

Molecular Properties

Compound Name2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol
PubChem CID163543738
Molecular FormulaC22H17I2N3O
Molecular Weight593.21 g/mol
Exact Mass592.95
IUPAC Name2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol
SMILESOC(CNc1cc(-c2ccc(I)c(I)c2)ncn1)c1ccc2ccccc2c1
InChIInChI=1S/C22H17I2N3O/c23-18-8-7-16(10-19(18)24)20-11-22(27-13-26-20)25-12-21(28)17-6-5-14-3-1-2-4-15(14)9-17/h1-11,13,21,28H,12H2,(H,25,26,27)
InChIKeyFDGDOOBNSCBHLC-UHFFFAOYSA-N
XLogP5.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.21
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol?
The IUPAC name of 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol (CID 163543738) is 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol.
What is the SMILES notation for 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol?
The canonical SMILES for 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol is OC(CNc1cc(-c2ccc(I)c(I)c2)ncn1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol?
The InChIKey is FDGDOOBNSCBHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17I2N3O/c23-18-8-7-16(10-19(18)24)20-11-22(27-13-26-20)25-12-21(28)17-6-5-14-3-1-2-4-15(14)9-17/h1-11,13,21,28H,12H2,(H,25,26,27).
What are the key properties of 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol?
2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol has a molecular weight of 593.21 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol is sourced from PubChem (CID 163543738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).