1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide

C12H16Cl2IN3O — CID 111428460

IUPAC1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide
SMILESI.OC(CNC1=NCCCN1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2N3O.HI/c13-9-4-8(5-10(14)6-9)11(18)7-17-12-15-2-1-3-16-12;/h4-6,11,18H,1-3,7H2,(H2,15,16,17);1H
InChIKeyCVDUGDZYNYVXLA-UHFFFAOYSA-N
MW416.09 g/mol
LogP2.58
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide

1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide (PubChem CID 111428460) has the molecular formula C12H16Cl2IN3O and a molecular weight of 416.09 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide
PubChem CID111428460
Molecular FormulaC12H16Cl2IN3O
Molecular Weight416.09 g/mol
Exact Mass414.97
IUPAC Name1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide
SMILESI.OC(CNC1=NCCCN1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2N3O.HI/c13-9-4-8(5-10(14)6-9)11(18)7-17-12-15-2-1-3-16-12;/h4-6,11,18H,1-3,7H2,(H2,15,16,17);1H
InChIKeyCVDUGDZYNYVXLA-UHFFFAOYSA-N
XLogP2.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.09
LogP ≤ 52.58
H-Bond Donors ≤ 53
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 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide (CID 111428460) is 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide is I.OC(CNC1=NCCCN1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide?
The InChIKey is CVDUGDZYNYVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O.HI/c13-9-4-8(5-10(14)6-9)11(18)7-17-12-15-2-1-3-16-12;/h4-6,11,18H,1-3,7H2,(H2,15,16,17);1H.
What are the key properties of 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide?
1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide has a molecular weight of 416.09 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanol;hydroiodide is sourced from PubChem (CID 111428460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).