3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C18H29N5O3 — CID 72854959

IUPAC3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCNc1cc(C)nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)n1
InChIInChI=1S/C18H29N5O3/c1-13-11-16(19-2)21-18(20-13)23-6-5-15(22-7-9-26-10-8-22)14(12-23)3-4-17(24)25/h11,14-15H,3-10,12H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m1/s1
InChIKeyUCGZPGSOHGHRRK-CABCVRRESA-N
MW363.46 g/mol
LogP1.22
Rot. Bonds6

About 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72854959) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72854959
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCNc1cc(C)nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)n1
InChIInChI=1S/C18H29N5O3/c1-13-11-16(19-2)21-18(20-13)23-6-5-15(22-7-9-26-10-8-22)14(12-23)3-4-17(24)25/h11,14-15H,3-10,12H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m1/s1
InChIKeyUCGZPGSOHGHRRK-CABCVRRESA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72854959) is 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is CNc1cc(C)nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)n1.
What is the InChIKey of 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is UCGZPGSOHGHRRK-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N5O3/c1-13-11-16(19-2)21-18(20-13)23-6-5-15(22-7-9-26-10-8-22)14(12-23)3-4-17(24)25/h11,14-15H,3-10,12H2,1-2H3,(H,24,25)(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72854959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).