4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine

C14H14ClIN2O3 — CID 66311459

IUPAC4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(OC)c(-c2nc(C)c(I)c(Cl)n2)c(OC)c1
InChIInChI=1S/C14H14ClIN2O3/c1-7-12(16)13(15)18-14(17-7)11-9(20-3)5-8(19-2)6-10(11)21-4/h5-6H,1-4H3
InChIKeyLYKXDEWJDZBSNZ-UHFFFAOYSA-N
MW420.63 g/mol
LogP3.74
Rot. Bonds4

About 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine

4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine (PubChem CID 66311459) has the molecular formula C14H14ClIN2O3 and a molecular weight of 420.63 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine
PubChem CID66311459
Molecular FormulaC14H14ClIN2O3
Molecular Weight420.63 g/mol
Exact Mass419.97
IUPAC Name4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(OC)c(-c2nc(C)c(I)c(Cl)n2)c(OC)c1
InChIInChI=1S/C14H14ClIN2O3/c1-7-12(16)13(15)18-14(17-7)11-9(20-3)5-8(19-2)6-10(11)21-4/h5-6H,1-4H3
InChIKeyLYKXDEWJDZBSNZ-UHFFFAOYSA-N
XLogP3.74
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine (CID 66311459) is 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine is COc1cc(OC)c(-c2nc(C)c(I)c(Cl)n2)c(OC)c1.
What is the InChIKey of 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine?
The InChIKey is LYKXDEWJDZBSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN2O3/c1-7-12(16)13(15)18-14(17-7)11-9(20-3)5-8(19-2)6-10(11)21-4/h5-6H,1-4H3.
What are the key properties of 4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine?
4-chloro-5-iodo-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine has a molecular weight of 420.63 g/mol, XLogP of 3.74, 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-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine is sourced from PubChem (CID 66311459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).