2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

C24H31N5O4 — CID 76789333

IUPAC2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1cnc(N2CCN(C(C=Cc3ccccc3)CO)CC2)nc1
InChIInChI=1S/C24H31N5O4/c30-18-21(10-9-19-6-2-1-3-7-19)28-11-13-29(14-12-28)24-25-16-20(17-26-24)23(31)27-33-22-8-4-5-15-32-22/h1-3,6-7,9-10,16-17,21-22,30H,4-5,8,11-15,18H2,(H,27,31)
InChIKeyWTRCYVPAFSLHRA-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.86
Rot. Bonds8

About 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 76789333) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID76789333
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1cnc(N2CCN(C(C=Cc3ccccc3)CO)CC2)nc1
InChIInChI=1S/C24H31N5O4/c30-18-21(10-9-19-6-2-1-3-7-19)28-11-13-29(14-12-28)24-25-16-20(17-26-24)23(31)27-33-22-8-4-5-15-32-22/h1-3,6-7,9-10,16-17,21-22,30H,4-5,8,11-15,18H2,(H,27,31)
InChIKeyWTRCYVPAFSLHRA-UHFFFAOYSA-N
XLogP1.86
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide with MolForge

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Related Compounds

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-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 74412378
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 58896211
2-[4-[(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-yl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 46225969
N-ethyl-2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 143172396
methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate
CID 59376208
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450444
N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58844923
9H-fluoren-9-ylmethyl N-[(E)-1-[4-[5-[2-(oxan-2-yloxy)acetyl]pyrimidin-2-yl]piperazin-1-yl]-4-phenylbut-3-en-2-yl]carbamate
CID 148642439
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
N-[1-[2-[4-[(E)-1-phenylpent-1-en-3-yl]piperazin-1-yl]pyrimidin-5-yl]ethenyl]hydroxylamine
CID 143172366
S-ethyl 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbothioate
CID 143172385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 76789333) is 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is O=C(NOC1CCCCO1)c1cnc(N2CCN(C(C=Cc3ccccc3)CO)CC2)nc1.
What is the InChIKey of 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is WTRCYVPAFSLHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-18-21(10-9-19-6-2-1-3-7-19)28-11-13-29(14-12-28)24-25-16-20(17-26-24)23(31)27-33-22-8-4-5-15-32-22/h1-3,6-7,9-10,16-17,21-22,30H,4-5,8,11-15,18H2,(H,27,31).
What are the key properties of 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 76789333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).