2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

C18H26N4O5 — CID 72915833

IUPAC2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)n1
InChIInChI=1S/C18H26N4O5/c1-12-10-14(17(25)26)20-18(19-12)22-5-4-15(21-6-8-27-9-7-21)13(11-22)2-3-16(23)24/h10,13,15H,2-9,11H2,1H3,(H,23,24)(H,25,26)/t13-,15+/m1/s1
InChIKeyQIALJHOJKKBAOA-HIFRSBDPSA-N
MW378.43 g/mol
LogP0.88
Rot. Bonds6

About 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 72915833) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID72915833
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)n1
InChIInChI=1S/C18H26N4O5/c1-12-10-14(17(25)26)20-18(19-12)22-5-4-15(21-6-8-27-9-7-21)13(11-22)2-3-16(23)24/h10,13,15H,2-9,11H2,1H3,(H,23,24)(H,25,26)/t13-,15+/m1/s1
InChIKeyQIALJHOJKKBAOA-HIFRSBDPSA-N
XLogP0.88
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 72915833) is 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)n1.
What is the InChIKey of 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is QIALJHOJKKBAOA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-12-10-14(17(25)26)20-18(19-12)22-5-4-15(21-6-8-27-9-7-21)13(11-22)2-3-16(23)24/h10,13,15H,2-9,11H2,1H3,(H,23,24)(H,25,26)/t13-,15+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 72915833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).