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

C25H33N5O4 — CID 58896212

IUPAC2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCOCC(/C=C/c1ccccc1)N1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1
InChIInChI=1S/C25H33N5O4/c1-32-19-22(11-10-20-7-3-2-4-8-20)29-12-14-30(15-13-29)25-26-17-21(18-27-25)24(31)28-34-23-9-5-6-16-33-23/h2-4,7-8,10-11,17-18,22-23H,5-6,9,12-16,19H2,1H3,(H,28,31)/b11-10+
InChIKeyDGYUOESLLLNFBC-ZHACJKMWSA-N
MW467.57 g/mol
LogP2.52
Rot. Bonds9

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

2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 58896212) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID58896212
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCOCC(/C=C/c1ccccc1)N1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1
InChIInChI=1S/C25H33N5O4/c1-32-19-22(11-10-20-7-3-2-4-8-20)29-12-14-30(15-13-29)25-26-17-21(18-27-25)24(31)28-34-23-9-5-6-16-33-23/h2-4,7-8,10-11,17-18,22-23H,5-6,9,12-16,19H2,1H3,(H,28,31)/b11-10+
InChIKeyDGYUOESLLLNFBC-ZHACJKMWSA-N
XLogP2.52
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 58896212) is 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is COCC(/C=C/c1ccccc1)N1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1.
What is the InChIKey of 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is DGYUOESLLLNFBC-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-32-19-22(11-10-20-7-3-2-4-8-20)29-12-14-30(15-13-29)25-26-17-21(18-27-25)24(31)28-34-23-9-5-6-16-33-23/h2-4,7-8,10-11,17-18,22-23H,5-6,9,12-16,19H2,1H3,(H,28,31)/b11-10+.
What are the key properties of 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 58896212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).