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

C24H32N6O3 — CID 74412378

IUPAC2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESNC(C=Cc1ccccc1)CN1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1
InChIInChI=1S/C24H32N6O3/c25-21(10-9-19-6-2-1-3-7-19)18-29-11-13-30(14-12-29)24-26-16-20(17-27-24)23(31)28-33-22-8-4-5-15-32-22/h1-3,6-7,9-10,16-17,21-22H,4-5,8,11-15,18,25H2,(H,28,31)
InChIKeyVUKNVAPNZIGYRJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.83
Rot. Bonds8

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

2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 74412378) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID74412378
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESNC(C=Cc1ccccc1)CN1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1
InChIInChI=1S/C24H32N6O3/c25-21(10-9-19-6-2-1-3-7-19)18-29-11-13-30(14-12-29)24-26-16-20(17-27-24)23(31)28-33-22-8-4-5-15-32-22/h1-3,6-7,9-10,16-17,21-22H,4-5,8,11-15,18,25H2,(H,28,31)
InChIKeyVUKNVAPNZIGYRJ-UHFFFAOYSA-N
XLogP1.83
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-hydroxy-4-phenylbut-3-en-2-yl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 76789333
2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 58896212
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 58896211
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
methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate
CID 59376208
N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58844923
2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 59376200
2-[4-[[(5-chloro-2,3-dihydro-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 88869920
N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 143330933
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450444
2-[3-(naphthalen-2-ylsulfonylamino)azetidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 59367688
2-[4-[[3-(4-cyanophenyl)-2,4-dioxo-5-phenylimidazolidin-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
CID 59376238

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 74412378) is 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is NC(C=Cc1ccccc1)CN1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1.
What is the InChIKey of 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is VUKNVAPNZIGYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c25-21(10-9-19-6-2-1-3-7-19)18-29-11-13-30(14-12-29)24-26-16-20(17-27-24)23(31)28-33-22-8-4-5-15-32-22/h1-3,6-7,9-10,16-17,21-22H,4-5,8,11-15,18,25H2,(H,28,31).
What are the key properties of 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-4-phenylbut-3-enyl)piperazin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 74412378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).