(3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid

C14H20N4O4 — CID 174514223

IUPAC(3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid
SMILESCC1(C)CN(CC(=O)NCc2ccncn2)[C@H](C(=O)O)CO1
InChIInChI=1S/C14H20N4O4/c1-14(2)8-18(11(7-22-14)13(20)21)6-12(19)16-5-10-3-4-15-9-17-10/h3-4,9,11H,5-8H2,1-2H3,(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyBOEPOWDCFHGRKH-NSHDSACASA-N
MW308.34 g/mol
LogP-0.34
Rot. Bonds5

About (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid

(3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid (PubChem CID 174514223) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid
PubChem CID174514223
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid
SMILESCC1(C)CN(CC(=O)NCc2ccncn2)[C@H](C(=O)O)CO1
InChIInChI=1S/C14H20N4O4/c1-14(2)8-18(11(7-22-14)13(20)21)6-12(19)16-5-10-3-4-15-9-17-10/h3-4,9,11H,5-8H2,1-2H3,(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyBOEPOWDCFHGRKH-NSHDSACASA-N
XLogP-0.34
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid with MolForge

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Related Compounds

2-amino-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide
CID 114110923
2-(4-aminophenyl)-N-(pyrimidin-4-ylmethyl)acetamide
CID 114110299
3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
CID 65066829
2-[(2S)-1-benzyl-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 26334660
N-(pyrimidin-4-ylmethyl)-2-thiomorpholin-3-ylacetamide
CID 114110925
(2R)-2-(pyrimidin-4-ylmethylcarbamoylamino)pentanoic acid
CID 114111844
2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 68905217
(3R)-1-cycloheptyl-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
CID 97144634
2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 72894294
6,6-dimethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxylic acid
CID 87484415
N-benzyl-2-(4-pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 75391386
2,2,5,5-tetramethyl-N-(pyrimidin-4-ylmethyl)hexanamide
CID 130266047

Frequently Asked Questions

What is the IUPAC name of (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid (CID 174514223) is (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid is CC1(C)CN(CC(=O)NCc2ccncn2)[C@H](C(=O)O)CO1.
What is the InChIKey of (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid?
The InChIKey is BOEPOWDCFHGRKH-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2)8-18(11(7-22-14)13(20)21)6-12(19)16-5-10-3-4-15-9-17-10/h3-4,9,11H,5-8H2,1-2H3,(H,16,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid?
(3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6-dimethyl-4-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 174514223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).