4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one

C9H14ClN3O2 — CID 114586485

IUPAC4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one
SMILESCCC(C)(N)COc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-3-9(2,11)4-15-8-6(10)7(14)12-5-13-8/h5H,3-4,11H2,1-2H3,(H,12,13,14)
InChIKeyKLXQSOCBRHHOTI-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.93
Rot. Bonds4

About 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one

4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one (PubChem CID 114586485) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one
PubChem CID114586485
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one
SMILESCCC(C)(N)COc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-3-9(2,11)4-15-8-6(10)7(14)12-5-13-8/h5H,3-4,11H2,1-2H3,(H,12,13,14)
InChIKeyKLXQSOCBRHHOTI-UHFFFAOYSA-N
XLogP0.93
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one (CID 114586485) is 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one is CCC(C)(N)COc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is KLXQSOCBRHHOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-3-9(2,11)4-15-8-6(10)7(14)12-5-13-8/h5H,3-4,11H2,1-2H3,(H,12,13,14).
What are the key properties of 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one?
4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylbutoxy)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114586485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).