4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H22BF3N4O2 — CID 155572599

IUPAC4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C(F)(F)F
InChIInChI=1S/C18H22BF3N4O2/c1-3-5-12(4-2)24-16-14(18(20,21)22)9-23-17(26-16)25-13-6-7-15-11(8-13)10-28-19(15)27/h6-9,12,27H,3-5,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyADDDIJNTUFDFKP-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.45
Rot. Bonds7

About 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 155572599) has the molecular formula C18H22BF3N4O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID155572599
Molecular FormulaC18H22BF3N4O2
Molecular Weight394.21 g/mol
Exact Mass394.18
IUPAC Name4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C(F)(F)F
InChIInChI=1S/C18H22BF3N4O2/c1-3-5-12(4-2)24-16-14(18(20,21)22)9-23-17(26-16)25-13-6-7-15-11(8-13)10-28-19(15)27/h6-9,12,27H,3-5,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyADDDIJNTUFDFKP-UHFFFAOYSA-N
XLogP3.45
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572737
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
5-fluoro-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-4-N-propylpyrimidine-2,4-diamine
CID 155572746
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 155572683
4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572768
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 88853945
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 167116172
(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441485
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
N-hexan-3-yl-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80908190

Frequently Asked Questions

What is the IUPAC name of 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 155572599) is 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCCC(CC)Nc1nc(Nc2ccc3c(c2)COB3O)ncc1C(F)(F)F.
What is the InChIKey of 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ADDDIJNTUFDFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF3N4O2/c1-3-5-12(4-2)24-16-14(18(20,21)22)9-23-17(26-16)25-13-6-7-15-11(8-13)10-28-19(15)27/h6-9,12,27H,3-5,10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 394.21 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155572599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).