2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium

C8H6ClN3O — CID 87501974

IUPAC2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium
SMILESCc1ccnc2nc(Cl)[n+]([O-])cc12
InChIInChI=1S/C8H6ClN3O/c1-5-2-3-10-7-6(5)4-12(13)8(9)11-7/h2-4H,1H3
InChIKeySXFHQNIRKRQFQU-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.23
Rot. Bonds

About 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium

2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium (PubChem CID 87501974) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium.

Molecular Properties

Compound Name2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium
PubChem CID87501974
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium
SMILESCc1ccnc2nc(Cl)[n+]([O-])cc12
InChIInChI=1S/C8H6ClN3O/c1-5-2-3-10-7-6(5)4-12(13)8(9)11-7/h2-4H,1H3
InChIKeySXFHQNIRKRQFQU-UHFFFAOYSA-N
XLogP1.23
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium
CID 15744371
3-chloro-2,4-dimethylpyridine
CID 12508368
ethane;4-methyl-1,8-naphthyridine
CID 143124676
2-chloro-4-methyl-1-oxidopyrimidin-1-ium
CID 139908544
5-methylpyrido[2,3-d]pyrimidine
CID 58077929
3,8-dimethylpyrido[2,3-b]pyrazine
CID 144972575
2,3-dichloro-4-methylpyridine
CID 18930251
2,5-dichloro-1,8-naphthyridine
CID 15588316
4,5-dimethylpyrido[2,3-d]triazine
CID 91245634
6,8-dichloro-4-methylquinoline;ethane
CID 177201451
6,8-dichloro-4-methylquinoline;ethane
CID 177201180
3-chloro-2-ethynyl-4-methylpyridine
CID 74888463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium?
The IUPAC name of 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium (CID 87501974) is 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium.
What is the SMILES notation for 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium?
The canonical SMILES for 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium is Cc1ccnc2nc(Cl)[n+]([O-])cc12.
What is the InChIKey of 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium?
The InChIKey is SXFHQNIRKRQFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c1-5-2-3-10-7-6(5)4-12(13)8(9)11-7/h2-4H,1H3.
What are the key properties of 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium?
2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium has a molecular weight of 195.61 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-3-oxidopyrido[2,3-d]pyrimidin-3-ium is sourced from PubChem (CID 87501974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).