2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C23H28ClN5O3 — CID 76789353

IUPAC2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C(C=Cc3ccc(Cl)cc3)CN3CCOCC3)CC2)nc1
InChIInChI=1S/C23H28ClN5O3/c24-20-4-1-18(2-5-20)3-6-21(17-27-11-13-32-14-12-27)28-7-9-29(10-8-28)23-25-15-19(16-26-23)22(30)31/h1-6,15-16,21H,7-14,17H2,(H,30,31)
InChIKeyKNLRFCZKHOKREX-UHFFFAOYSA-N
MW457.96 g/mol
LogP2.36
Rot. Bonds7

About 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 76789353) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID76789353
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C(C=Cc3ccc(Cl)cc3)CN3CCOCC3)CC2)nc1
InChIInChI=1S/C23H28ClN5O3/c24-20-4-1-18(2-5-20)3-6-21(17-27-11-13-32-14-12-27)28-7-9-29(10-8-28)23-25-15-19(16-26-23)22(30)31/h1-6,15-16,21H,7-14,17H2,(H,30,31)
InChIKeyKNLRFCZKHOKREX-UHFFFAOYSA-N
XLogP2.36
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-[4-[(E)-4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 58896200
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450444
2-[4-[(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 46225969
ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450434
2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 76789333
N-ethyl-2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 143172396
S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate
CID 143172385
N-[1-[2-[4-[(E)-1-phenylpent-1-en-3-yl]piperazin-1-yl]pyrimidin-5-yl]ethenyl]hydroxylamine
CID 143172366
2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 58896212
2-(4-chlorophenyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)ethenesulfonamide
CID 71900151
2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 74412378
2-[4-[(E,2S)-4-cyclohexa-1,5-dien-1-yl-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 143172402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 76789353) is 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCN(C(C=Cc3ccc(Cl)cc3)CN3CCOCC3)CC2)nc1.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is KNLRFCZKHOKREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c24-20-4-1-18(2-5-20)3-6-21(17-27-11-13-32-14-12-27)28-7-9-29(10-8-28)23-25-15-19(16-26-23)22(30)31/h1-6,15-16,21H,7-14,17H2,(H,30,31).
What are the key properties of 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 457.96 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-1-morpholin-4-ylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 76789353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).