4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine

C13H12ClIN2O2 — CID 66292248

IUPAC4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine
SMILESCOc1ccc(Cc2ncc(I)c(Cl)n2)cc1OC
InChIInChI=1S/C13H12ClIN2O2/c1-18-10-4-3-8(5-11(10)19-2)6-12-16-7-9(15)13(14)17-12/h3-5,7H,6H2,1-2H3
InChIKeyFIVIBFMLQWMYRW-UHFFFAOYSA-N
MW390.61 g/mol
LogP3.34
Rot. Bonds4

About 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine

4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine (PubChem CID 66292248) has the molecular formula C13H12ClIN2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine
PubChem CID66292248
Molecular FormulaC13H12ClIN2O2
Molecular Weight390.61 g/mol
Exact Mass389.96
IUPAC Name4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine
SMILESCOc1ccc(Cc2ncc(I)c(Cl)n2)cc1OC
InChIInChI=1S/C13H12ClIN2O2/c1-18-10-4-3-8(5-11(10)19-2)6-12-16-7-9(15)13(14)17-12/h3-5,7H,6H2,1-2H3
InChIKeyFIVIBFMLQWMYRW-UHFFFAOYSA-N
XLogP3.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 53.34
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-[(3,4-dimethoxyphenyl)methyl]pyrimidine
CID 60864984
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethylpyrimidine
CID 60995827
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-6-ethoxypyrimidine
CID 82169576
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 160925645
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
2-(5-bromo-2-methoxyphenyl)-4-chloro-5-iodopyrimidine
CID 66312881
6-[(3,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 161274505
5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole
CID 102943641
2-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 82290567
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine?
The IUPAC name of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine (CID 66292248) is 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine.
What is the SMILES notation for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine?
The canonical SMILES for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine is COc1ccc(Cc2ncc(I)c(Cl)n2)cc1OC.
What is the InChIKey of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine?
The InChIKey is FIVIBFMLQWMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O2/c1-18-10-4-3-8(5-11(10)19-2)6-12-16-7-9(15)13(14)17-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine?
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine has a molecular weight of 390.61 g/mol, XLogP of 3.34, 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)methyl]-5-iodopyrimidine is sourced from PubChem (CID 66292248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).