2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

C18H29N5O4 — CID 97435543

IUPAC2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CCO[C@@H](CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O4/c1-18(2,16(24)25)14-11-20-17(19-10-13-12-22(3)4-9-27-13)21-15(14)23-5-7-26-8-6-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)/t13-/m0/s1
InChIKeyDNLHKPJPNQRPNG-ZDUSSCGKSA-N
MW379.46 g/mol
LogP0.42
Rot. Bonds6

About 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 97435543) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID97435543
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CCO[C@@H](CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O4/c1-18(2,16(24)25)14-11-20-17(19-10-13-12-22(3)4-9-27-13)21-15(14)23-5-7-26-8-6-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)/t13-/m0/s1
InChIKeyDNLHKPJPNQRPNG-ZDUSSCGKSA-N
XLogP0.42
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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2-methyl-2-[2-[(1-methylpiperidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
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2-methyl-2-[4-morpholin-4-yl-2-[2-(oxan-2-yl)ethylamino]pyrimidin-5-yl]propanoic acid
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2-[2-(2-ethylbutylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
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2-methyl-2-[4-morpholin-4-yl-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
CID 72896026
2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72878730
2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97434580
2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
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2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72853871
5-fluoro-N-[[(2S)-4-methylmorpholin-2-yl]methyl]pyrimidin-2-amine
CID 124594370
2-methyl-2-[2-(4-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
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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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 97435543) is 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is CN1CCO[C@@H](CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is DNLHKPJPNQRPNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-18(2,16(24)25)14-11-20-17(19-10-13-12-22(3)4-9-27-13)21-15(14)23-5-7-26-8-6-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)/t13-/m0/s1.
What are the key properties of 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 379.46 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 97435543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).