4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C14H21N3O3 — CID 137166503

IUPAC4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CN(CC3(O)CCOCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-10-15-12(6-13(18)16-10)11-7-17(8-11)9-14(19)2-4-20-5-3-14/h6,11,19H,2-5,7-9H2,1H3,(H,15,16,18)
InChIKeyJOHUFYWWVRRENR-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.02
Rot. Bonds3

About 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137166503) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137166503
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CN(CC3(O)CCOCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-10-15-12(6-13(18)16-10)11-7-17(8-11)9-14(19)2-4-20-5-3-14/h6,11,19H,2-5,7-9H2,1H3,(H,15,16,18)
InChIKeyJOHUFYWWVRRENR-UHFFFAOYSA-N
XLogP0.02
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137166503) is 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C2CN(CC3(O)CCOCC3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JOHUFYWWVRRENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-15-12(6-13(18)16-10)11-7-17(8-11)9-14(19)2-4-20-5-3-14/h6,11,19H,2-5,7-9H2,1H3,(H,15,16,18).
What are the key properties of 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 279.34 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-hydroxyoxan-4-yl)methyl]azetidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137166503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).