N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

C12H16F3N7O2 — CID 123779399

IUPACN-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILES[H]/N=N/c1c(N)nc(OCC(F)(F)F)nc1N1CCC(NC(C)=O)C1
InChIInChI=1S/C12H16F3N7O2/c1-6(23)18-7-2-3-22(4-7)10-8(21-17)9(16)19-11(20-10)24-5-12(13,14)15/h7,17H,2-5H2,1H3,(H,18,23)(H2,16,19,20)/b21-17+
InChIKeyVEWKGIZZVVEAAH-HEHNFIMWSA-N
MW347.30 g/mol
LogP1.38
Rot. Bonds5

About N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 123779399) has the molecular formula C12H16F3N7O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID123779399
Molecular FormulaC12H16F3N7O2
Molecular Weight347.30 g/mol
Exact Mass347.13
IUPAC NameN-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILES[H]/N=N/c1c(N)nc(OCC(F)(F)F)nc1N1CCC(NC(C)=O)C1
InChIInChI=1S/C12H16F3N7O2/c1-6(23)18-7-2-3-22(4-7)10-8(21-17)9(16)19-11(20-10)24-5-12(13,14)15/h7,17H,2-5H2,1H3,(H,18,23)(H2,16,19,20)/b21-17+
InChIKeyVEWKGIZZVVEAAH-HEHNFIMWSA-N
XLogP1.38
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (CID 123779399) is N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is [H]/N=N/c1c(N)nc(OCC(F)(F)F)nc1N1CCC(NC(C)=O)C1.
What is the InChIKey of N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is VEWKGIZZVVEAAH-HEHNFIMWSA-N. The full InChI is InChI=1S/C12H16F3N7O2/c1-6(23)18-7-2-3-22(4-7)10-8(21-17)9(16)19-11(20-10)24-5-12(13,14)15/h7,17H,2-5H2,1H3,(H,18,23)(H2,16,19,20)/b21-17+.
What are the key properties of N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 347.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-amino-5-diazenyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 123779399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).