4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine

C13H8IN3O3S — CID 133498802

IUPAC4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(Oc3cc([N+](=O)[O-])ccc3I)ncnc2s1
InChIInChI=1S/C13H8IN3O3S/c1-7-4-9-12(15-6-16-13(9)21-7)20-11-5-8(17(18)19)2-3-10(11)14/h2-6H,1H3
InChIKeyQLBHZYIPTIPQJY-UHFFFAOYSA-N
MW413.20 g/mol
LogP4.30
Rot. Bonds3

About 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine

4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine (PubChem CID 133498802) has the molecular formula C13H8IN3O3S and a molecular weight of 413.20 g/mol. Its IUPAC name is 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine
PubChem CID133498802
Molecular FormulaC13H8IN3O3S
Molecular Weight413.20 g/mol
Exact Mass412.93
IUPAC Name4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(Oc3cc([N+](=O)[O-])ccc3I)ncnc2s1
InChIInChI=1S/C13H8IN3O3S/c1-7-4-9-12(15-6-16-13(9)21-7)20-11-5-8(17(18)19)2-3-10(11)14/h2-6H,1H3
InChIKeyQLBHZYIPTIPQJY-UHFFFAOYSA-N
XLogP4.30
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-(5-methyl-2-nitrophenoxy)thieno[2,3-d]pyrimidine
CID 133407813
4-(2-chloro-5-nitrophenoxy)-5-iodopyrimidine
CID 66317806
4-(3,5-dimethoxyphenoxy)-6-methylthieno[2,3-d]pyrimidine
CID 133407602
4-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxybenzoic acid
CID 63616892
5-bromo-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxybenzoic acid
CID 107730175
6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine
CID 133407550
4-chloro-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine
CID 62102493
(2-iodo-5-nitrophenyl) acetate
CID 11347338
6-(2-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103013798
6-(2-bromo-5-nitrophenoxy)-5-methoxy-N-methylpyrimidin-4-amine
CID 103013779
4-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxythiophene-2-carboxylic acid
CID 66436488
5-bromo-4-(2-chloro-5-nitrophenoxy)pyrimidine
CID 66318033

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine (CID 133498802) is 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine is Cc1cc2c(Oc3cc([N+](=O)[O-])ccc3I)ncnc2s1.
What is the InChIKey of 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is QLBHZYIPTIPQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O3S/c1-7-4-9-12(15-6-16-13(9)21-7)20-11-5-8(17(18)19)2-3-10(11)14/h2-6H,1H3.
What are the key properties of 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine?
4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 413.20 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodo-5-nitrophenoxy)-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 133498802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).