N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

C19H22N8O2 — CID 90627092

IUPACN-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(NCCOc1ccccc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H22N8O2/c28-19(21-6-11-29-16-4-2-1-3-5-16)26-9-7-25(8-10-26)17-12-18(23-14-22-17)27-15-20-13-24-27/h1-5,12-15H,6-11H2,(H,21,28)
InChIKeyKJHVUCMSLOSEBB-UHFFFAOYSA-N
MW394.44 g/mol
LogP0.97
Rot. Bonds6

About N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90627092) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90627092
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(NCCOc1ccccc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C19H22N8O2/c28-19(21-6-11-29-16-4-2-1-3-5-16)26-9-7-25(8-10-26)17-12-18(23-14-22-17)27-15-20-13-24-27/h1-5,12-15H,6-11H2,(H,21,28)
InChIKeyKJHVUCMSLOSEBB-UHFFFAOYSA-N
XLogP0.97
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
N-(2-phenoxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 18532694
N-(2-ethoxyphenyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 90627085
N-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108883277
4-(2-methoxyphenyl)-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887102
4-formyl-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887105
2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90626537
(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626449
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
N-[2-(3-fluorophenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 112970343
N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600835
(2-ethoxynaphthalen-1-yl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626469

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 90627092) is N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is O=C(NCCOc1ccccc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is KJHVUCMSLOSEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c28-19(21-6-11-29-16-4-2-1-3-5-16)26-9-7-25(8-10-26)17-12-18(23-14-22-17)27-15-20-13-24-27/h1-5,12-15H,6-11H2,(H,21,28).
What are the key properties of N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90627092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).