2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine

C13H11BrClIN2O — CID 66293662

IUPAC2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(Cc2cccc(Br)c2)nc(Cl)c1I
InChIInChI=1S/C13H11BrClIN2O/c1-19-7-10-12(16)13(15)18-11(17-10)6-8-3-2-4-9(14)5-8/h2-5H,6-7H2,1H3
InChIKeyKVDZGOKMYSKJFY-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.23
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine

2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine (PubChem CID 66293662) has the molecular formula C13H11BrClIN2O and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
PubChem CID66293662
Molecular FormulaC13H11BrClIN2O
Molecular Weight453.51 g/mol
Exact Mass451.88
IUPAC Name2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(Cc2cccc(Br)c2)nc(Cl)c1I
InChIInChI=1S/C13H11BrClIN2O/c1-19-7-10-12(16)13(15)18-11(17-10)6-8-3-2-4-9(14)5-8/h2-5H,6-7H2,1H3
InChIKeyKVDZGOKMYSKJFY-UHFFFAOYSA-N
XLogP4.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine
CID 66292026
2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66293895
5-iodo-6-(methoxymethyl)-2-[(3-methoxyphenyl)methyl]-N-methylpyrimidin-4-amine
CID 66304459
4-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-2-methyl-1,3-thiazole
CID 66292433
2-[(4-bromophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66302197
2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
CID 66293043
4-chloro-5-iodo-2-(2-methoxyethyl)-6-(methoxymethyl)pyrimidine
CID 66293245
2-[(3-bromophenyl)methyl]-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 55185799
5-bromo-4-chloro-2-[(3,5-dimethylphenyl)methyl]-6-(methoxymethyl)pyrimidine
CID 66294671
4-chloro-6-cyclopropyl-5-iodo-2-[(3-methoxyphenyl)methyl]pyrimidine
CID 66292488
4-chloro-5-iodo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)pyrimidine
CID 66293865
2-(3-bromo-4-chlorophenyl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
CID 113336859

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine (CID 66293662) is 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine is COCc1nc(Cc2cccc(Br)c2)nc(Cl)c1I.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
The InChIKey is KVDZGOKMYSKJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClIN2O/c1-19-7-10-12(16)13(15)18-11(17-10)6-8-3-2-4-9(14)5-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine?
2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine has a molecular weight of 453.51 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66293662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).