1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole

C13H15ClN4 — CID 83184333

IUPAC1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc(-n2cnc3c2CCCC3)ncc1CCl
InChIInChI=1S/C13H15ClN4/c1-9-10(6-14)7-15-13(17-9)18-8-16-11-4-2-3-5-12(11)18/h7-8H,2-6H2,1H3
InChIKeyOEJDJBRXIWUWOB-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.59
Rot. Bonds2

About 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole

1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 83184333) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
PubChem CID83184333
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nc(-n2cnc3c2CCCC3)ncc1CCl
InChIInChI=1S/C13H15ClN4/c1-9-10(6-14)7-15-13(17-9)18-8-16-11-4-2-3-5-12(11)18/h7-8H,2-6H2,1H3
InChIKeyOEJDJBRXIWUWOB-UHFFFAOYSA-N
XLogP2.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chloro-5-fluoropyrimidin-4-yl)-4,5,6,7-tetrahydrobenzimidazole
CID 81937799
1-(2-Chloroethyl)imidazo[1,5-a]pyrazine
CID 57062903
6,7-Diethylimidazo[1,2-a]pyrimidine
CID 68063779
11-Methyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 117766980
6-Ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine
CID 129014219
6-Methyl-7-propan-2-ylimidazo[1,2-a]pyrimidine
CID 129154013
6-(1-Chloropropan-2-yl)-9-(pyrimidin-5-ylmethyl)-7-sulfanylpurin-8-one
CID 130448336
1-Cyclopropyl-2-pyrimidin-5-yl-4,5,6,7-tetrahydrobenzimidazole
CID 135185855
2,6-Dichloro-7-(1-chloro-2-methylprop-1-enyl)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidine
CID 146330797
4-chloro-2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 66118296
4-Chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline
CID 66118297
4-Chloro-6-ethyl-5-methyl-2-(3-methylimidazol-4-yl)pyrimidine
CID 66118502

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole (CID 83184333) is 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole is Cc1nc(-n2cnc3c2CCCC3)ncc1CCl.
What is the InChIKey of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is OEJDJBRXIWUWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c1-9-10(6-14)7-15-13(17-9)18-8-16-11-4-2-3-5-12(11)18/h7-8H,2-6H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 262.74 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 83184333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).