4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid

C12H17N3O3 — CID 102974238

IUPAC4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC1(C)COCCN1Cc1ncncc1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2)7-18-4-3-15(12)6-10-9(11(16)17)5-13-8-14-10/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyIRZNJEMLLKVGQT-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.79
Rot. Bonds3

About 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid

4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974238) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102974238
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC1(C)COCCN1Cc1ncncc1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2)7-18-4-3-15(12)6-10-9(11(16)17)5-13-8-14-10/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyIRZNJEMLLKVGQT-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974511
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid
CID 102974503
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
CID 70955057
5-[(3,3-dimethylmorpholin-4-yl)methyl]furan-3-carboxylic acid
CID 62269405
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992
[5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]hydrazine
CID 62245156
4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974335
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974386
4-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylmorpholine
CID 115591758
5-[(3,3-dimethylmorpholin-4-yl)methyl]pyridin-2-amine
CID 62207578
4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973959

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid (CID 102974238) is 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid is CC1(C)COCCN1Cc1ncncc1C(=O)O.
What is the InChIKey of 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is IRZNJEMLLKVGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2)7-18-4-3-15(12)6-10-9(11(16)17)5-13-8-14-10/h5,8H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).