(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid

C16H25N5O3 — CID 95200887

IUPAC(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid
SMILESCCc1cc(N2CCN(C)[C@H](C(=O)O)C2)nc(N2CCOCC2)n1
InChIInChI=1S/C16H25N5O3/c1-3-12-10-14(18-16(17-12)20-6-8-24-9-7-20)21-5-4-19(2)13(11-21)15(22)23/h10,13H,3-9,11H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyKFQDGWYOTBSQGY-ZDUSSCGKSA-N
MW335.41 g/mol
LogP0.08
Rot. Bonds4

About (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid

(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid (PubChem CID 95200887) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid
PubChem CID95200887
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid
SMILESCCc1cc(N2CCN(C)[C@H](C(=O)O)C2)nc(N2CCOCC2)n1
InChIInChI=1S/C16H25N5O3/c1-3-12-10-14(18-16(17-12)20-6-8-24-9-7-20)21-5-4-19(2)13(11-21)15(22)23/h10,13H,3-9,11H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyKFQDGWYOTBSQGY-ZDUSSCGKSA-N
XLogP0.08
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-2-(2-methoxyethyl)morpholine
CID 95123943
N-[(3R,4S)-4-cyclopropyl-1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 154897896
(2S,4R)-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 122565251
4-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylmorpholine
CID 135116475
4-[4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 50962400
1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 70762536
1-[(6R)-4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97141817
(3S,8aR)-2-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137334835
2-[5-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
CID 56721548
8-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 50970181
1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol
CID 135087231
1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-(oxolan-3-ylmethyl)piperidin-4-amine
CID 72927726

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid (CID 95200887) is (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid is CCc1cc(N2CCN(C)[C@H](C(=O)O)C2)nc(N2CCOCC2)n1.
What is the InChIKey of (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid?
The InChIKey is KFQDGWYOTBSQGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-3-12-10-14(18-16(17-12)20-6-8-24-9-7-20)21-5-4-19(2)13(11-21)15(22)23/h10,13H,3-9,11H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid?
(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 95200887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).