4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride

C5H6Cl2N2O — CID 135006921

IUPAC4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride
SMILESCc1[nH]c(=O)cc(Cl)[nH+]1.[Cl-]
InChIInChI=1S/C5H5ClN2O.ClH/c1-3-7-4(6)2-5(9)8-3;/h2H,1H3,(H,7,8,9);1H
InChIKeyCYNQDBBHZJKALF-UHFFFAOYSA-N
MW181.02 g/mol
LogP-2.85
Rot. Bonds

About 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride

4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride (PubChem CID 135006921) has the molecular formula C5H6Cl2N2O and a molecular weight of 181.02 g/mol. Its IUPAC name is 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride.

Molecular Properties

Compound Name4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride
PubChem CID135006921
Molecular FormulaC5H6Cl2N2O
Molecular Weight181.02 g/mol
Exact Mass179.99
IUPAC Name4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride
SMILESCc1[nH]c(=O)cc(Cl)[nH+]1.[Cl-]
InChIInChI=1S/C5H5ClN2O.ClH/c1-3-7-4(6)2-5(9)8-3;/h2H,1H3,(H,7,8,9);1H
InChIKeyCYNQDBBHZJKALF-UHFFFAOYSA-N
XLogP-2.85
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 5-2.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride?
The IUPAC name of 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride (CID 135006921) is 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride.
What is the SMILES notation for 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride?
The canonical SMILES for 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride is Cc1[nH]c(=O)cc(Cl)[nH+]1.[Cl-].
What is the InChIKey of 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride?
The InChIKey is CYNQDBBHZJKALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O.ClH/c1-3-7-4(6)2-5(9)8-3;/h2H,1H3,(H,7,8,9);1H.
What are the key properties of 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride?
4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride has a molecular weight of 181.02 g/mol, XLogP of -2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1H-pyrimidin-3-ium-6-one chloride is sourced from PubChem (CID 135006921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).