1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine

C23H19BN4O2S — CID 58434670

IUPAC1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine
SMILESc1ccc(Oc2ccc(Sc3cc(Nc4cccc(NB5CO5)c4)ncn3)cc2)cc1
InChIInChI=1S/C23H19BN4O2S/c1-2-7-19(8-3-1)30-20-9-11-21(12-10-20)31-23-14-22(25-16-26-23)27-17-5-4-6-18(13-17)28-24-15-29-24/h1-14,16,28H,15H2,(H,25,26,27)
InChIKeyPNUUHDFVBKYVCN-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.63
Rot. Bonds8

About 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine

1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 58434670) has the molecular formula C23H19BN4O2S and a molecular weight of 426.31 g/mol. Its IUPAC name is 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine
PubChem CID58434670
Molecular FormulaC23H19BN4O2S
Molecular Weight426.31 g/mol
Exact Mass426.13
IUPAC Name1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine
SMILESc1ccc(Oc2ccc(Sc3cc(Nc4cccc(NB5CO5)c4)ncn3)cc2)cc1
InChIInChI=1S/C23H19BN4O2S/c1-2-7-19(8-3-1)30-20-9-11-21(12-10-20)31-23-14-22(25-16-26-23)27-17-5-4-6-18(13-17)28-24-15-29-24/h1-14,16,28H,15H2,(H,25,26,27)
InChIKeyPNUUHDFVBKYVCN-UHFFFAOYSA-N
XLogP5.63
TPSA71.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(6-amino-2-pyridinyl)-6-N-(3-phenoxyphenyl)pyrimidine-4,6-diamine
CID 58442794
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
4-morpholin-4-yl-1-N-[6-(4-phenoxyphenoxy)pyrimidin-4-yl]benzene-1,3-diamine
CID 58434697
N-methyl-6-naphthalen-2-ylsulfanylpyrimidin-4-amine
CID 80883966
N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide
CID 91439976
6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 117089498
3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193183
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
4-N-phenylpyrimidine-4,6-diamine
CID 3031502
1-chloro-4-[4-(4-phenoxyphenyl)sulfanylphenoxy]benzene
CID 139804486

Frequently Asked Questions

What is the IUPAC name of 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine?
The IUPAC name of 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine (CID 58434670) is 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine is c1ccc(Oc2ccc(Sc3cc(Nc4cccc(NB5CO5)c4)ncn3)cc2)cc1.
What is the InChIKey of 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine?
The InChIKey is PNUUHDFVBKYVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BN4O2S/c1-2-7-19(8-3-1)30-20-9-11-21(12-10-20)31-23-14-22(25-16-26-23)27-17-5-4-6-18(13-17)28-24-15-29-24/h1-14,16,28H,15H2,(H,25,26,27).
What are the key properties of 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine?
1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 426.31 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 58434670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).