(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide

C17H29N5O2 — CID 94822505

IUPAC(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide
SMILESCC(C)[C@@H](C(=O)NCCNc1ncccn1)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C17H29N5O2/c1-12(2)15(22-10-13(3)24-14(4)11-22)16(23)18-8-9-21-17-19-6-5-7-20-17/h5-7,12-15H,8-11H2,1-4H3,(H,18,23)(H,19,20,21)/t13-,14-,15+/m1/s1
InChIKeyAXXGCOOTEDLBCC-KFWWJZLASA-N
MW335.45 g/mol
LogP1.14
Rot. Bonds7

About (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide (PubChem CID 94822505) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide
PubChem CID94822505
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide
SMILESCC(C)[C@@H](C(=O)NCCNc1ncccn1)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C17H29N5O2/c1-12(2)15(22-10-13(3)24-14(4)11-22)16(23)18-8-9-21-17-19-6-5-7-20-17/h5-7,12-15H,8-11H2,1-4H3,(H,18,23)(H,19,20,21)/t13-,14-,15+/m1/s1
InChIKeyAXXGCOOTEDLBCC-KFWWJZLASA-N
XLogP1.14
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide with MolForge

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Related Compounds

(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 98750563
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutanamide
CID 94800842
1-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 154774201
3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid
CID 125151081
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 98727349
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 100842764
(2R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylbutanamide
CID 52514829
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylbutanamide
CID 52514832
2-(2,6-dimethylmorpholin-4-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]-3-methylbutanamide
CID 111482302
2-[[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]amino]propanoic acid
CID 119348720
(2R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]butanamide
CID 100842753
N'-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyridine-3-carbohydrazide
CID 60592519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide (CID 94822505) is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide is CC(C)[C@@H](C(=O)NCCNc1ncccn1)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide?
The InChIKey is AXXGCOOTEDLBCC-KFWWJZLASA-N. The full InChI is InChI=1S/C17H29N5O2/c1-12(2)15(22-10-13(3)24-14(4)11-22)16(23)18-8-9-21-17-19-6-5-7-20-17/h5-7,12-15H,8-11H2,1-4H3,(H,18,23)(H,19,20,21)/t13-,14-,15+/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide?
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide has a molecular weight of 335.45 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide is sourced from PubChem (CID 94822505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).