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

C9H14Cl2N2O — CID 135006922

IUPAC4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride
SMILESCCCc1[nH]c(=O)c(CC)c(Cl)[nH+]1.[Cl-]
InChIInChI=1S/C9H13ClN2O.ClH/c1-3-5-7-11-8(10)6(4-2)9(13)12-7;/h3-5H2,1-2H3,(H,11,12,13);1H
InChIKeyYALDSYJINWXYSW-UHFFFAOYSA-N
MW237.13 g/mol
LogP-1.64
Rot. Bonds3

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

4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride (PubChem CID 135006922) has the molecular formula C9H14Cl2N2O and a molecular weight of 237.13 g/mol. Its IUPAC name is 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride.

Molecular Properties

Compound Name4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride
PubChem CID135006922
Molecular FormulaC9H14Cl2N2O
Molecular Weight237.13 g/mol
Exact Mass236.05
IUPAC Name4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride
SMILESCCCc1[nH]c(=O)c(CC)c(Cl)[nH+]1.[Cl-]
InChIInChI=1S/C9H13ClN2O.ClH/c1-3-5-7-11-8(10)6(4-2)9(13)12-7;/h3-5H2,1-2H3,(H,11,12,13);1H
InChIKeyYALDSYJINWXYSW-UHFFFAOYSA-N
XLogP-1.64
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride?
The IUPAC name of 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride (CID 135006922) is 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride.
What is the SMILES notation for 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride?
The canonical SMILES for 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride is CCCc1[nH]c(=O)c(CC)c(Cl)[nH+]1.[Cl-].
What is the InChIKey of 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride?
The InChIKey is YALDSYJINWXYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O.ClH/c1-3-5-7-11-8(10)6(4-2)9(13)12-7;/h3-5H2,1-2H3,(H,11,12,13);1H.
What are the key properties of 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride?
4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride has a molecular weight of 237.13 g/mol, XLogP of -1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-2-propyl-1H-pyrimidin-3-ium-6-one chloride is sourced from PubChem (CID 135006922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).