4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine

C14H14ClIN2O2 — CID 66292026

IUPAC4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine
SMILESCOCc1nc(Cc2ccc(OC)cc2)nc(Cl)c1I
InChIInChI=1S/C14H14ClIN2O2/c1-19-8-11-13(16)14(15)18-12(17-11)7-9-3-5-10(20-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyRVABEDKOUMLLPS-UHFFFAOYSA-N
MW404.64 g/mol
LogP3.48
Rot. Bonds5

About 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine

4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine (PubChem CID 66292026) has the molecular formula C14H14ClIN2O2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine
PubChem CID66292026
Molecular FormulaC14H14ClIN2O2
Molecular Weight404.64 g/mol
Exact Mass403.98
IUPAC Name4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine
SMILESCOCc1nc(Cc2ccc(OC)cc2)nc(Cl)c1I
InChIInChI=1S/C14H14ClIN2O2/c1-19-8-11-13(16)14(15)18-12(17-11)7-9-3-5-10(20-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyRVABEDKOUMLLPS-UHFFFAOYSA-N
XLogP3.48
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
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 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine (CID 66292026) is 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine is COCc1nc(Cc2ccc(OC)cc2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine?
The InChIKey is RVABEDKOUMLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN2O2/c1-19-8-11-13(16)14(15)18-12(17-11)7-9-3-5-10(20-2)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine?
4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine has a molecular weight of 404.64 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine is sourced from PubChem (CID 66292026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).