4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine

C12H9ClIN3O3 — CID 66292636

IUPAC4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
SMILESCOCc1nc(-c2cccc([N+](=O)[O-])c2)nc(Cl)c1I
InChIInChI=1S/C12H9ClIN3O3/c1-20-6-9-10(14)11(13)16-12(15-9)7-3-2-4-8(5-7)17(18)19/h2-5H,6H2,1H3
InChIKeyOIKHJIITKFRMAX-UHFFFAOYSA-N
MW405.58 g/mol
LogP3.46
Rot. Bonds4

About 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine

4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine (PubChem CID 66292636) has the molecular formula C12H9ClIN3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
PubChem CID66292636
Molecular FormulaC12H9ClIN3O3
Molecular Weight405.58 g/mol
Exact Mass404.94
IUPAC Name4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
SMILESCOCc1nc(-c2cccc([N+](=O)[O-])c2)nc(Cl)c1I
InChIInChI=1S/C12H9ClIN3O3/c1-20-6-9-10(14)11(13)16-12(15-9)7-3-2-4-8(5-7)17(18)19/h2-5H,6H2,1H3
InChIKeyOIKHJIITKFRMAX-UHFFFAOYSA-N
XLogP3.46
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-Chloro-6-(methoxymethyl)-2-phenylpyrimidine
CID 2763927
4-Chloro-6-(1-ethoxyethenyl)-5-fluoro-2-phenylpyrimidine
CID 138971010
4-Chloro-2-(4-fluorophenyl)-6-(methoxymethyl)pyrimidine
CID 55062550
4-Chloro-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 15477097
4-Chloro-2-[(4-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidine
CID 55062551
4-Chloro-2-[(3-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidine
CID 55062598
4-Chloro-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine
CID 55062695
4-Chloro-2-(5-fluoro-2-methylphenyl)-6-(methoxymethyl)pyrimidine
CID 55067996
4-Chloro-2-[(2-chloro-4-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidine
CID 55142641
4-Chloro-2-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidine
CID 55144262
2-(3-Chloro-4-fluorophenyl)-6-(methoxymethyl)pyrimidin-4-amine
CID 55180826
2-(4-Chloro-3-fluorophenyl)-6-(methoxymethyl)pyrimidin-4-amine
CID 62318401

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine (CID 66292636) is 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine is COCc1nc(-c2cccc([N+](=O)[O-])c2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine?
The InChIKey is OIKHJIITKFRMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3O3/c1-20-6-9-10(14)11(13)16-12(15-9)7-3-2-4-8(5-7)17(18)19/h2-5H,6H2,1H3.
What are the key properties of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine?
4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine has a molecular weight of 405.58 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 66292636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).