2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole

C14H12ClIN4O — CID 66293043

IUPAC2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
SMILESCOCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1I
InChIInChI=1S/C14H12ClIN4O/c1-21-7-10-13(16)14(15)20-12(19-10)6-11-17-8-4-2-3-5-9(8)18-11/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyHFFBUXLWWSCGKB-UHFFFAOYSA-N
MW414.63 g/mol
LogP3.35
Rot. Bonds4

About 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole

2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole (PubChem CID 66293043) has the molecular formula C14H12ClIN4O and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
PubChem CID66293043
Molecular FormulaC14H12ClIN4O
Molecular Weight414.63 g/mol
Exact Mass413.97
IUPAC Name2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
SMILESCOCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1I
InChIInChI=1S/C14H12ClIN4O/c1-21-7-10-13(16)14(15)20-12(19-10)6-11-17-8-4-2-3-5-9(8)18-11/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyHFFBUXLWWSCGKB-UHFFFAOYSA-N
XLogP3.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole
CID 66294640
2-[[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
CID 63637402
2-[(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637400
2-[(4,6-dichloropyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637718
4-chloro-5-iodo-6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]pyrimidine
CID 66292026
2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637567
4-chloro-5-iodo-2-(2-methoxyethyl)-6-(methoxymethyl)pyrimidine
CID 66293245
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-N,N-dimethylethanamine
CID 115345630
2-[(2,6-dimethoxyphenyl)methyl]-1H-benzimidazole
CID 139695649
4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
CID 79954743
2-(2-methoxyethylsulfanylmethyl)-1H-benzimidazole
CID 18811154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole (CID 66293043) is 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole is COCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1I.
What is the InChIKey of 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole?
The InChIKey is HFFBUXLWWSCGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN4O/c1-21-7-10-13(16)14(15)20-12(19-10)6-11-17-8-4-2-3-5-9(8)18-11/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole?
2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole has a molecular weight of 414.63 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 66293043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).