2-chloro-4-methyl-1-oxidopyrimidin-1-ium

C5H5ClN2O — CID 139908544

IUPAC2-chloro-4-methyl-1-oxidopyrimidin-1-ium
SMILESCc1cc[n+]([O-])c(Cl)n1
InChIInChI=1S/C5H5ClN2O/c1-4-2-3-8(9)5(6)7-4/h2-3H,1H3
InChIKeyADVCMPQPRKSWHT-UHFFFAOYSA-N
MW144.56 g/mol
LogP0.68
Rot. Bonds

About 2-chloro-4-methyl-1-oxidopyrimidin-1-ium

2-chloro-4-methyl-1-oxidopyrimidin-1-ium (PubChem CID 139908544) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-oxidopyrimidin-1-ium.

Molecular Properties

Compound Name2-chloro-4-methyl-1-oxidopyrimidin-1-ium
PubChem CID139908544
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name2-chloro-4-methyl-1-oxidopyrimidin-1-ium
SMILESCc1cc[n+]([O-])c(Cl)n1
InChIInChI=1S/C5H5ClN2O/c1-4-2-3-8(9)5(6)7-4/h2-3H,1H3
InChIKeyADVCMPQPRKSWHT-UHFFFAOYSA-N
XLogP0.68
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-3-methyl-1-oxidopyridin-1-ium
CID 12504006
4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride
CID 53434891
2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium
CID 87501974
4-chloro-3-iodo-2-methyl-1-oxidopyridin-1-ium
CID 163275714
4-methylpyrimidin-1-ium-1,2-diamine
CID 22220834
2-chloro-1-oxidopyrimidin-1-ium;hydrochloride
CID 139908551
3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium
CID 12565976
2,7-dimethyl-1,8-naphthyridine
CID 594113
4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)-1-oxidopyridin-1-ium
CID 151483517
2-chloro-6-methylpyridine;hydrochloride
CID 22645126
3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium
CID 135066560
3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium
CID 22147291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-oxidopyrimidin-1-ium?
The IUPAC name of 2-chloro-4-methyl-1-oxidopyrimidin-1-ium (CID 139908544) is 2-chloro-4-methyl-1-oxidopyrimidin-1-ium.
What is the SMILES notation for 2-chloro-4-methyl-1-oxidopyrimidin-1-ium?
The canonical SMILES for 2-chloro-4-methyl-1-oxidopyrimidin-1-ium is Cc1cc[n+]([O-])c(Cl)n1.
What is the InChIKey of 2-chloro-4-methyl-1-oxidopyrimidin-1-ium?
The InChIKey is ADVCMPQPRKSWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-4-2-3-8(9)5(6)7-4/h2-3H,1H3.
What are the key properties of 2-chloro-4-methyl-1-oxidopyrimidin-1-ium?
2-chloro-4-methyl-1-oxidopyrimidin-1-ium has a molecular weight of 144.56 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-oxidopyrimidin-1-ium is sourced from PubChem (CID 139908544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).