5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine

C13H13ClN2O — CID 55114023

IUPAC5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine
SMILESCOc1ccccc1Cc1ncc(CCl)cn1
InChIInChI=1S/C13H13ClN2O/c1-17-12-5-3-2-4-11(12)6-13-15-8-10(7-14)9-16-13/h2-5,8-9H,6-7H2,1H3
InChIKeyYOSFULLTRNTJHM-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.81
Rot. Bonds4

About 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine

5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine (PubChem CID 55114023) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine
PubChem CID55114023
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine
SMILESCOc1ccccc1Cc1ncc(CCl)cn1
InChIInChI=1S/C13H13ClN2O/c1-17-12-5-3-2-4-11(12)6-13-15-8-10(7-14)9-16-13/h2-5,8-9H,6-7H2,1H3
InChIKeyYOSFULLTRNTJHM-UHFFFAOYSA-N
XLogP2.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methoxyphenyl)methyl]pyrimidin-5-yl]methanol
CID 62757708
5-(chloromethyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 61418221
(1S)-1-[2-[(2-methoxyphenyl)methyl]-4-methylpyrimidin-5-yl]ethanamine
CID 103432032
N-ethyl-1-[2-[(2-methoxyphenyl)methyl]-4-methylpyrimidin-5-yl]ethanamine
CID 62771730
4-(chloromethyl)-2-methoxy-1-[(2-methylphenyl)methyl]benzene
CID 22408155
(2-(111C)methoxyphenyl)methanol
CID 59897789
4-chloro-6-cyclopropyl-2-[(2-methoxyphenyl)methyl]pyrimidine
CID 63355445
1-methoxy-2-[(4-phenylphenyl)methyl]benzene
CID 174370208
[4-[(2-methoxyphenyl)methyl]phenyl]methanol
CID 54205335
[2-[(2-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methanol
CID 115070027
3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 62470170
3-[(2-methoxyphenyl)methyl]-1,2-oxazole
CID 174471268

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine (CID 55114023) is 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine is COc1ccccc1Cc1ncc(CCl)cn1.
What is the InChIKey of 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine?
The InChIKey is YOSFULLTRNTJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-17-12-5-3-2-4-11(12)6-13-15-8-10(7-14)9-16-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine?
5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine has a molecular weight of 248.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-[(2-methoxyphenyl)methyl]pyrimidine is sourced from PubChem (CID 55114023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).