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

C17H17F2N4O+ — CID 142286222

IUPAC[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
SMILES[NH3+]c1ccc(F)c(C#Cc2cnc(NCC3CCCO3)nc2)c1F
InChIInChI=1S/C17H16F2N4O/c18-14-5-6-15(20)16(19)13(14)4-3-11-8-21-17(22-9-11)23-10-12-2-1-7-24-12/h5-6,8-9,12H,1-2,7,10,20H2,(H,21,22,23)/p+1
InChIKeyXAFZKQFFOPOSTH-UHFFFAOYSA-O
MW331.35 g/mol
LogP1.62
Rot. Bonds3

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

[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium (PubChem CID 142286222) has the molecular formula C17H17F2N4O+ and a molecular weight of 331.35 g/mol. Its IUPAC name is [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium.

Molecular Properties

Compound Name[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
PubChem CID142286222
Molecular FormulaC17H17F2N4O+
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
SMILES[NH3+]c1ccc(F)c(C#Cc2cnc(NCC3CCCO3)nc2)c1F
InChIInChI=1S/C17H16F2N4O/c18-14-5-6-15(20)16(19)13(14)4-3-11-8-21-17(22-9-11)23-10-12-2-1-7-24-12/h5-6,8-9,12H,1-2,7,10,20H2,(H,21,22,23)/p+1
InChIKeyXAFZKQFFOPOSTH-UHFFFAOYSA-O
XLogP1.62
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675714
N-(4-chlorophenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252599
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
N-(4-chloro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252602
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
4-N,6-N-bis(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857188
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629
morpholin-4-yl-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109252032
5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 131898849
N-(4-acetylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252625
5-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99943881

Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
The IUPAC name of [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium (CID 142286222) is [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium.
What is the SMILES notation for [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
The canonical SMILES for [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium is [NH3+]c1ccc(F)c(C#Cc2cnc(NCC3CCCO3)nc2)c1F.
What is the InChIKey of [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
The InChIKey is XAFZKQFFOPOSTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16F2N4O/c18-14-5-6-15(20)16(19)13(14)4-3-11-8-21-17(22-9-11)23-10-12-2-1-7-24-12/h5-6,8-9,12H,1-2,7,10,20H2,(H,21,22,23)/p+1.
What are the key properties of [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium?
[2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium has a molecular weight of 331.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-3-[2-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium is sourced from PubChem (CID 142286222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).