1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one

C12H18N2O3 — CID 89332546

IUPAC1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(C)=CN1C(O)C[C@H]1OC[C@H]1C
InChIInChI=1S/C12H18N2O3/c1-7-5-14(9(3)13-12(7)16)11(15)4-10-8(2)6-17-10/h5,8,10-11,15H,3-4,6H2,1-2H3,(H,13,16)/t8-,10-,11?/m1/s1
InChIKeyMWKBWCLAXANPGP-TZIJJQLOSA-N
MW238.29 g/mol
LogP0.54
Rot. Bonds3

About 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one

1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one (PubChem CID 89332546) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one
PubChem CID89332546
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(C)=CN1C(O)C[C@H]1OC[C@H]1C
InChIInChI=1S/C12H18N2O3/c1-7-5-14(9(3)13-12(7)16)11(15)4-10-8(2)6-17-10/h5,8,10-11,15H,3-4,6H2,1-2H3,(H,13,16)/t8-,10-,11?/m1/s1
InChIKeyMWKBWCLAXANPGP-TZIJJQLOSA-N
XLogP0.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one (CID 89332546) is 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one is C=C1NC(=O)C(C)=CN1C(O)C[C@H]1OC[C@H]1C.
What is the InChIKey of 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one?
The InChIKey is MWKBWCLAXANPGP-TZIJJQLOSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7-5-14(9(3)13-12(7)16)11(15)4-10-8(2)6-17-10/h5,8,10-11,15H,3-4,6H2,1-2H3,(H,13,16)/t8-,10-,11?/m1/s1.
What are the key properties of 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one?
1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one has a molecular weight of 238.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 89332546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).