2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

C18H27N5O3 — CID 72879457

IUPAC2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1C[C@@H]2C[C@H]1CN2c1ncc(C(C)(C)C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C18H27N5O3/c1-18(2,16(24)25)14-9-19-17(20-15(14)22-4-6-26-7-5-22)23-11-12-8-13(23)10-21(12)3/h9,12-13H,4-8,10-11H2,1-3H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyPVUJIXXVCJWWLI-STQMWFEESA-N
MW361.45 g/mol
LogP0.57
Rot. Bonds4

About 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 72879457) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID72879457
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1C[C@@H]2C[C@H]1CN2c1ncc(C(C)(C)C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C18H27N5O3/c1-18(2,16(24)25)14-9-19-17(20-15(14)22-4-6-26-7-5-22)23-11-12-8-13(23)10-21(12)3/h9,12-13H,4-8,10-11H2,1-3H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyPVUJIXXVCJWWLI-STQMWFEESA-N
XLogP0.57
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72853871
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CID 72851504
2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97453696
2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 97456637
2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72914341
2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97445783
2-methyl-2-[4-morpholin-4-yl-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
CID 72896026
2-[2-(2-ethylbutylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72889407
2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97434580
2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97435543
2-methyl-2-[2-[(1-methylpiperidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72927407
2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72890381

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 72879457) is 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is CN1C[C@@H]2C[C@H]1CN2c1ncc(C(C)(C)C(=O)O)c(N2CCOCC2)n1.
What is the InChIKey of 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is PVUJIXXVCJWWLI-STQMWFEESA-N. The full InChI is InChI=1S/C18H27N5O3/c1-18(2,16(24)25)14-9-19-17(20-15(14)22-4-6-26-7-5-22)23-11-12-8-13(23)10-21(12)3/h9,12-13H,4-8,10-11H2,1-3H3,(H,24,25)/t12-,13-/m0/s1.
What are the key properties of 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 361.45 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 72879457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).