N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine

C15H15FN6 — CID 46847294

IUPACN-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESCCCCNc1ncc2nc(-c3ccc(F)cc3)nnc2n1
InChIInChI=1S/C15H15FN6/c1-2-3-8-17-15-18-9-12-14(20-15)22-21-13(19-12)10-4-6-11(16)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,17,18,20,22)
InChIKeyPVRRMCRRQKEACS-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.83
Rot. Bonds5

About N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine

N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine (PubChem CID 46847294) has the molecular formula C15H15FN6 and a molecular weight of 298.32 g/mol. Its IUPAC name is N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine.

Molecular Properties

Compound NameN-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
PubChem CID46847294
Molecular FormulaC15H15FN6
Molecular Weight298.32 g/mol
Exact Mass298.13
IUPAC NameN-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESCCCCNc1ncc2nc(-c3ccc(F)cc3)nnc2n1
InChIInChI=1S/C15H15FN6/c1-2-3-8-17-15-18-9-12-14(20-15)22-21-13(19-12)10-4-6-11(16)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,17,18,20,22)
InChIKeyPVRRMCRRQKEACS-UHFFFAOYSA-N
XLogP2.83
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46847192
5-fluoro-N-octylpyrimidin-2-amine
CID 115765356
5-ethoxy-N-ethyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846851
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-methylpyrimidin-2-amine
CID 133465113
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
4-(5-fluoro-2-methylphenoxy)-5-methyl-N-propylpyrimidin-2-amine
CID 102989227
5-fluoro-N-(3-methylsulfonylpropyl)pyrimidin-2-amine
CID 115749979
N-butyl-6-methoxyquinazolin-2-amine
CID 141287869
2-(butylamino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109248264
5-fluoro-4-(4-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 80870299
5-fluoro-4-N-[2-(4-fluorophenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80771057
N-[5-(butylamino)-2-pyridinyl]-4-fluorobenzenesulfonamide
CID 113024035

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine?
The IUPAC name of N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine (CID 46847294) is N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine.
What is the SMILES notation for N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine?
The canonical SMILES for N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine is CCCCNc1ncc2nc(-c3ccc(F)cc3)nnc2n1.
What is the InChIKey of N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine?
The InChIKey is PVRRMCRRQKEACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6/c1-2-3-8-17-15-18-9-12-14(20-15)22-21-13(19-12)10-4-6-11(16)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,17,18,20,22).
What are the key properties of N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine?
N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine has a molecular weight of 298.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine is sourced from PubChem (CID 46847294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).