methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate

C12H17N3O3 — CID 129497950

IUPACmethyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2C[C@H](C)O[C@@H](C)C2)ncn1
InChIInChI=1S/C12H17N3O3/c1-8-5-15(6-9(2)18-8)11-4-10(12(16)17-3)13-7-14-11/h4,7-9H,5-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyKXQNACNHNIGVHV-IUCAKERBSA-N
MW251.29 g/mol
LogP0.88
Rot. Bonds2

About methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate

methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate (PubChem CID 129497950) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate
PubChem CID129497950
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2C[C@H](C)O[C@@H](C)C2)ncn1
InChIInChI=1S/C12H17N3O3/c1-8-5-15(6-9(2)18-8)11-4-10(12(16)17-3)13-7-14-11/h4,7-9H,5-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyKXQNACNHNIGVHV-IUCAKERBSA-N
XLogP0.88
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate (CID 129497950) is methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(N2C[C@H](C)O[C@@H](C)C2)ncn1.
What is the InChIKey of methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate?
The InChIKey is KXQNACNHNIGVHV-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-5-15(6-9(2)18-8)11-4-10(12(16)17-3)13-7-14-11/h4,7-9H,5-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate?
methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 129497950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).