[2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium

C15H15F2N4+ — CID 142286119

IUPAC[2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
SMILESCCCNc1ncc(C#Cc2c(F)ccc([NH3+])c2F)cn1
InChIInChI=1S/C15H14F2N4/c1-2-7-19-15-20-8-10(9-21-15)3-4-11-12(16)5-6-13(18)14(11)17/h5-6,8-9H,2,7,18H2,1H3,(H,19,20,21)/p+1
InChIKeyQLEXPXLRONMHCR-UHFFFAOYSA-O
MW289.31 g/mol
LogP1.85
Rot. Bonds3

About [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium

[2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium (PubChem CID 142286119) has the molecular formula C15H15F2N4+ and a molecular weight of 289.31 g/mol. Its IUPAC name is [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium.

Molecular Properties

Compound Name[2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
PubChem CID142286119
Molecular FormulaC15H15F2N4+
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name[2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
SMILESCCCNc1ncc(C#Cc2c(F)ccc([NH3+])c2F)cn1
InChIInChI=1S/C15H14F2N4/c1-2-7-19-15-20-8-10(9-21-15)3-4-11-12(16)5-6-13(18)14(11)17/h5-6,8-9H,2,7,18H2,1H3,(H,19,20,21)/p+1
InChIKeyQLEXPXLRONMHCR-UHFFFAOYSA-O
XLogP1.85
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-N,4-N-dimethyl-2-N-propylpyrimidine-2,4-diamine
CID 80765312
5-fluoro-4-N-(2-phenoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80791778
4-N-(2-butoxyethyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80819043
5-fluoro-4-N-[2-(4-fluorophenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80771057
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80771875
4-butyl-5-fluoro-N-propylpyrimidin-2-amine
CID 106659320
[2-(propylamino)pyrimidin-5-yl]boronic acid
CID 166595107
4-(2,3-difluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80879085
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
4-N-(2,6-difluoro-3-methylphenyl)-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 82802010
5-fluoro-4-N-(2-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80767954
4-N-(3-bromo-4-fluorophenyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 104781958

Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
The IUPAC name of [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium (CID 142286119) is [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium.
What is the SMILES notation for [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
The canonical SMILES for [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium is CCCNc1ncc(C#Cc2c(F)ccc([NH3+])c2F)cn1.
What is the InChIKey of [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
The InChIKey is QLEXPXLRONMHCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14F2N4/c1-2-7-19-15-20-8-10(9-21-15)3-4-11-12(16)5-6-13(18)14(11)17/h5-6,8-9H,2,7,18H2,1H3,(H,19,20,21)/p+1.
What are the key properties of [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
[2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium has a molecular weight of 289.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium is sourced from PubChem (CID 142286119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).