5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one

C10H15ClN2O2 — CID 114676487

IUPAC5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one
SMILESCC(C)(C)CCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-10(2,3)4-5-15-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyRDEBOSBXQJHQRU-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.24
Rot. Bonds3

About 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one

5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one (PubChem CID 114676487) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one
PubChem CID114676487
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one
SMILESCC(C)(C)CCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-10(2,3)4-5-15-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyRDEBOSBXQJHQRU-UHFFFAOYSA-N
XLogP2.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one (CID 114676487) is 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one is CC(C)(C)CCOc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one?
The InChIKey is RDEBOSBXQJHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-10(2,3)4-5-15-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one?
5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one has a molecular weight of 230.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).