4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine

C15H16ClIN2O2 — CID 66292818

IUPAC4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine
SMILESCOc1ccc(-c2nc(Cl)c(I)c(C(C)C)n2)cc1OC
InChIInChI=1S/C15H16ClIN2O2/c1-8(2)13-12(17)14(16)19-15(18-13)9-5-6-10(20-3)11(7-9)21-4/h5-8H,1-4H3
InChIKeyJFJFOQZXOYIVKE-UHFFFAOYSA-N
MW418.66 g/mol
LogP4.54
Rot. Bonds4

About 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine

4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine (PubChem CID 66292818) has the molecular formula C15H16ClIN2O2 and a molecular weight of 418.66 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine
PubChem CID66292818
Molecular FormulaC15H16ClIN2O2
Molecular Weight418.66 g/mol
Exact Mass417.99
IUPAC Name4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine
SMILESCOc1ccc(-c2nc(Cl)c(I)c(C(C)C)n2)cc1OC
InChIInChI=1S/C15H16ClIN2O2/c1-8(2)13-12(17)14(16)19-15(18-13)9-5-6-10(20-3)11(7-9)21-4/h5-8H,1-4H3
InChIKeyJFJFOQZXOYIVKE-UHFFFAOYSA-N
XLogP4.54
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.66
LogP ≤ 54.54
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

4-chloro-2-(4-chloro-2-methoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine
CID 106819152
6-(4-chloro-5-iodo-6-propan-2-ylpyrimidin-2-yl)quinoxaline
CID 66293428
4-chloro-2-(3,4-dimethoxyphenyl)-6-ethyl-5-iodopyrimidine
CID 66292796
4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 66294483
4,6-dichloro-2-(4-fluoro-3-methoxyphenyl)-5-iodopyrimidine
CID 107922643
4-chloro-2-(2-chloro-6-methoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine
CID 104816917
4-chloro-2-(3-ethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine
CID 66292609
4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine
CID 66312624
4-chloro-2-(2-chlorophenyl)-5-iodo-6-propan-2-ylpyrimidine
CID 66292208
4-chloro-2-[3-(difluoromethoxy)-4-methoxyphenyl]-5,6-dimethylpyrimidine
CID 60996659
4-chloro-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine
CID 43557828
4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
CID 66312270

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine (CID 66292818) is 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine is COc1ccc(-c2nc(Cl)c(I)c(C(C)C)n2)cc1OC.
What is the InChIKey of 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine?
The InChIKey is JFJFOQZXOYIVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN2O2/c1-8(2)13-12(17)14(16)19-15(18-13)9-5-6-10(20-3)11(7-9)21-4/h5-8H,1-4H3.
What are the key properties of 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine?
4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine has a molecular weight of 418.66 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66292818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).