4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one

C12H19N3O2 — CID 114586537

IUPAC4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(OC2CC(CN)C2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O2/c1-7(2)12-14-10(16)5-11(15-12)17-9-3-8(4-9)6-13/h5,7-9H,3-4,6,13H2,1-2H3,(H,14,15,16)
InChIKeySGUUAXDEGSMRPV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.01
Rot. Bonds4

About 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one

4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 114586537) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID114586537
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(OC2CC(CN)C2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O2/c1-7(2)12-14-10(16)5-11(15-12)17-9-3-8(4-9)6-13/h5,7-9H,3-4,6,13H2,1-2H3,(H,14,15,16)
InChIKeySGUUAXDEGSMRPV-UHFFFAOYSA-N
XLogP1.01
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one (CID 114586537) is 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(OC2CC(CN)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is SGUUAXDEGSMRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-7(2)12-14-10(16)5-11(15-12)17-9-3-8(4-9)6-13/h5,7-9H,3-4,6,13H2,1-2H3,(H,14,15,16).
What are the key properties of 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one?
4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 237.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)cyclobutyl]oxy-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 114586537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).