4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid

C12H17N3O3 — CID 102974503

IUPAC4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid
SMILESC[C@@H]1CN(Cc2ncncc2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C12H17N3O3/c1-8-4-15(5-9(2)18-8)6-11-10(12(16)17)3-13-7-14-11/h3,7-9H,4-6H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyNHFOLURPORLZRY-DTORHVGOSA-N
MW251.29 g/mol
LogP0.78
Rot. Bonds3

About 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid

4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974503) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid
PubChem CID102974503
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid
SMILESC[C@@H]1CN(Cc2ncncc2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C12H17N3O3/c1-8-4-15(5-9(2)18-8)6-11-10(12(16)17)3-13-7-14-11/h3,7-9H,4-6H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyNHFOLURPORLZRY-DTORHVGOSA-N
XLogP0.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974386
4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974335
4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid
CID 102973701
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974192
4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974209
4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974371
4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974238
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(2-methyloxolan-3-yl)sulfinylmethyl]pyrimidine-5-carboxylic acid
CID 107753111
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973880
4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973959
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid (CID 102974503) is 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid is C[C@@H]1CN(Cc2ncncc2C(=O)O)C[C@H](C)O1.
What is the InChIKey of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is NHFOLURPORLZRY-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-4-15(5-9(2)18-8)6-11-10(12(16)17)3-13-7-14-11/h3,7-9H,4-6H2,1-2H3,(H,16,17)/t8-,9+.
What are the key properties of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid?
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).