4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride

C7H10Cl2N2O — CID 135057265

IUPAC4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride
SMILESCCc1[nH]c(=O)c(C)c(Cl)[nH+]1.[Cl-]
InChIInChI=1S/C7H9ClN2O.ClH/c1-3-5-9-6(8)4(2)7(11)10-5;/h3H2,1-2H3,(H,9,10,11);1H
InChIKeyPHHPPMMHBOPABY-UHFFFAOYSA-N
MW209.08 g/mol
LogP-2.28
Rot. Bonds1

About 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride

4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride (PubChem CID 135057265) has the molecular formula C7H10Cl2N2O and a molecular weight of 209.08 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride
PubChem CID135057265
Molecular FormulaC7H10Cl2N2O
Molecular Weight209.08 g/mol
Exact Mass208.02
IUPAC Name4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride
SMILESCCc1[nH]c(=O)c(C)c(Cl)[nH+]1.[Cl-]
InChIInChI=1S/C7H9ClN2O.ClH/c1-3-5-9-6(8)4(2)7(11)10-5;/h3H2,1-2H3,(H,9,10,11);1H
InChIKeyPHHPPMMHBOPABY-UHFFFAOYSA-N
XLogP-2.28
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride?
The IUPAC name of 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride (CID 135057265) is 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride.
What is the SMILES notation for 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride?
The canonical SMILES for 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride is CCc1[nH]c(=O)c(C)c(Cl)[nH+]1.[Cl-].
What is the InChIKey of 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride?
The InChIKey is PHHPPMMHBOPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O.ClH/c1-3-5-9-6(8)4(2)7(11)10-5;/h3H2,1-2H3,(H,9,10,11);1H.
What are the key properties of 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride?
4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride has a molecular weight of 209.08 g/mol, XLogP of -2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-methyl-1H-pyrimidin-3-ium-6-one chloride is sourced from PubChem (CID 135057265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).