N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine

C18H15BFN4O3 — CID 22060771

IUPAC—
SMILESO[B]c1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C18H15BFN4O3/c20-14-10-21-18(23-13-4-5-15-16(9-13)27-7-6-26-15)24-17(14)22-12-3-1-2-11(8-12)19-25/h1-5,8-10,25H,6-7H2,(H2,21,22,23,24)
InChIKeyZUVSOZFOSWXWSI-UHFFFAOYSA-N
MW365.15 g/mol
LogP2.11
Rot. Bonds5

About N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine

N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine (PubChem CID 22060771) has the molecular formula C18H15BFN4O3 and a molecular weight of 365.15 g/mol.

Molecular Properties

Compound NameN2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
PubChem CID22060771
Molecular FormulaC18H15BFN4O3
Molecular Weight365.15 g/mol
Exact Mass365.12
IUPAC Name—
SMILESO[B]c1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C18H15BFN4O3/c20-14-10-21-18(23-13-4-5-15-16(9-13)27-7-6-26-15)24-17(14)22-12-3-1-2-11(8-12)19-25/h1-5,8-10,25H,6-7H2,(H2,21,22,23,24)
InChIKeyZUVSOZFOSWXWSI-UHFFFAOYSA-N
XLogP2.11
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66759544
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 11523723
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
CID 22060456
2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
CID 68817102
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
CID 22060652
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
CID 22060368
N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
CID 127035032
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(5-methyl-3-phenyl-2H-1,3-oxazol-4-yl)pyrimidine-2,4-diamine
CID 22061050
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158090231

Frequently Asked Questions

What is the IUPAC name of N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine?
The IUPAC name of N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine (CID 22060771) is not available.
What is the SMILES notation for N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine?
The canonical SMILES for N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine is O[B]c1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1.
What is the InChIKey of N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine?
The InChIKey is ZUVSOZFOSWXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BFN4O3/c20-14-10-21-18(23-13-4-5-15-16(9-13)27-7-6-26-15)24-17(14)22-12-3-1-2-11(8-12)19-25/h1-5,8-10,25H,6-7H2,(H2,21,22,23,24).
What are the key properties of N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine?
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine has a molecular weight of 365.15 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine is sourced from PubChem (CID 22060771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).