3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C19H31N5O3 — CID 72895631

IUPAC3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCc1cnc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)nc1N(C)C
InChIInChI=1S/C19H31N5O3/c1-14-12-20-19(21-18(14)22(2)3)24-7-6-16(23-8-10-27-11-9-23)15(13-24)4-5-17(25)26/h12,15-16H,4-11,13H2,1-3H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyXLOAZUQNGWGUFL-CVEARBPZSA-N
MW377.49 g/mol
LogP1.24
Rot. Bonds6

About 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72895631) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72895631
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCc1cnc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)nc1N(C)C
InChIInChI=1S/C19H31N5O3/c1-14-12-20-19(21-18(14)22(2)3)24-7-6-16(23-8-10-27-11-9-23)15(13-24)4-5-17(25)26/h12,15-16H,4-11,13H2,1-3H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyXLOAZUQNGWGUFL-CVEARBPZSA-N
XLogP1.24
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72895631) is 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is Cc1cnc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)nc1N(C)C.
What is the InChIKey of 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is XLOAZUQNGWGUFL-CVEARBPZSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-14-12-20-19(21-18(14)22(2)3)24-7-6-16(23-8-10-27-11-9-23)15(13-24)4-5-17(25)26/h12,15-16H,4-11,13H2,1-3H3,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72895631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).