5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one

C10H15ClN2O3 — CID 106666423

IUPAC5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCOC(C)(C)CCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15ClN2O3/c1-10(2,15-3)4-5-16-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyRUCZGIBXGOUYIB-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.62
Rot. Bonds5

About 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one

5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one (PubChem CID 106666423) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
PubChem CID106666423
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Name5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCOC(C)(C)CCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15ClN2O3/c1-10(2,15-3)4-5-16-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyRUCZGIBXGOUYIB-UHFFFAOYSA-N
XLogP1.62
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983136
5-chloro-4-[2-(3-methoxypropoxy)ethoxy]-1H-pyrimidin-6-one
CID 103179360
5-chloro-4-(2-methylpentoxy)-1H-pyrimidin-6-one
CID 103284591
5-chloro-4-(1-ethoxypropan-2-yloxy)-1H-pyrimidin-6-one
CID 103489522
5-chloro-4-(2-cyclopropylethoxy)-1H-pyrimidin-6-one
CID 106203656
5-chloro-4-[2-(2-methylpropoxy)ethoxy]-1H-pyrimidin-6-one
CID 106448541
5-bromo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106666427
5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106666431
4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106669388
5-chloro-4-[3-(2-methoxyethoxy)propoxy]-1H-pyrimidin-6-one
CID 113812206
4-(2-amino-2-methylpropoxy)-5-chloro-1H-pyrimidin-6-one
CID 114586451
4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one
CID 114586485

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one (CID 106666423) is 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one is COC(C)(C)CCOc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The InChIKey is RUCZGIBXGOUYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O3/c1-10(2,15-3)4-5-16-9-7(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-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one has a molecular weight of 246.69 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 106666423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).