2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine

C14H13IN2O2 — CID 113459432

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine
SMILESCC1(C)Cc2cccc(Oc3ncc(I)cn3)c2O1
InChIInChI=1S/C14H13IN2O2/c1-14(2)6-9-4-3-5-11(12(9)19-14)18-13-16-7-10(15)8-17-13/h3-5,7-8H,6H2,1-2H3
InChIKeyKMPXOJVIDJHZAN-UHFFFAOYSA-N
MW368.17 g/mol
LogP3.59
Rot. Bonds2

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine (PubChem CID 113459432) has the molecular formula C14H13IN2O2 and a molecular weight of 368.17 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine
PubChem CID113459432
Molecular FormulaC14H13IN2O2
Molecular Weight368.17 g/mol
Exact Mass368.00
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine
SMILESCC1(C)Cc2cccc(Oc3ncc(I)cn3)c2O1
InChIInChI=1S/C14H13IN2O2/c1-14(2)6-9-4-3-5-11(12(9)19-14)18-13-16-7-10(15)8-17-13/h3-5,7-8H,6H2,1-2H3
InChIKeyKMPXOJVIDJHZAN-UHFFFAOYSA-N
XLogP3.59
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridine
CID 66234792
5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridin-3-amine
CID 61227523
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridine-3-carboxylic acid
CID 16789396
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18267648
[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridazin-3-yl]methanamine
CID 62298154
2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
CID 30075050
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3-thiazol-2-amine
CID 79774006
[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1,3,4-thiadiazol-2-yl]methanamine
CID 80623639
1-[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-pyridinyl]-N-methylmethanamine
CID 62297979

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine (CID 113459432) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine is CC1(C)Cc2cccc(Oc3ncc(I)cn3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine?
The InChIKey is KMPXOJVIDJHZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2/c1-14(2)6-9-4-3-5-11(12(9)19-14)18-13-16-7-10(15)8-17-13/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine has a molecular weight of 368.17 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine is sourced from PubChem (CID 113459432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).