2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

C18H29N5O3 — CID 97445783

IUPAC2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CC[C@H](CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-20-17(19-10-13-4-5-22(3)12-13)21-15(14)23-6-8-26-9-7-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)/t13-/m1/s1
InChIKeyXOYZHNWJWMXQMD-CYBMUJFWSA-N
MW363.46 g/mol
LogP1.04
Rot. Bonds6

About 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 97445783) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID97445783
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CC[C@H](CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-20-17(19-10-13-4-5-22(3)12-13)21-15(14)23-6-8-26-9-7-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)/t13-/m1/s1
InChIKeyXOYZHNWJWMXQMD-CYBMUJFWSA-N
XLogP1.04
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[2-[(1-methylpiperidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72927407
2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97435543
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-[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-[4-morpholin-4-yl-2-[2-(oxan-2-yl)ethylamino]pyrimidin-5-yl]propanoic acid
CID 72931590
2-[2-[(3-cyclopropylimidazol-4-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72890381
2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72914341
2-[2-[(2,5-dimethylphenyl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72878730
2-methyl-2-[2-(4-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72851504
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72853871
2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97453696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 97445783) is 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is CN1CC[C@H](CNc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is XOYZHNWJWMXQMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-20-17(19-10-13-4-5-22(3)12-13)21-15(14)23-6-8-26-9-7-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)/t13-/m1/s1.
What are the key properties of 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 97445783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).