bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid

C31H45BN8O4S2 — CID 158110725

IUPACbis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid
SMILESCB(O)O.COc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C.COc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C
InChIInChI=1S/2C15H20N4OS.CH5BO2/c2*1-8(2)10-6-11(20-4)9(3)5-12(10)21-13-7-18-15(17)19-14(13)16;1-2(3)4/h2*5-8H,1-4H3,(H4,16,17,18,19);3-4H,1H3
InChIKeyFQJZFXNOSFZUKD-UHFFFAOYSA-N
MW668.70 g/mol
LogP5.55
Rot. Bonds8

About bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid

bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid (PubChem CID 158110725) has the molecular formula C31H45BN8O4S2 and a molecular weight of 668.70 g/mol. Its IUPAC name is bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid.

Molecular Properties

Compound Namebis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid
PubChem CID158110725
Molecular FormulaC31H45BN8O4S2
Molecular Weight668.70 g/mol
Exact Mass668.31
IUPAC Namebis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid
SMILESCB(O)O.COc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C.COc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C
InChIInChI=1S/2C15H20N4OS.CH5BO2/c2*1-8(2)10-6-11(20-4)9(3)5-12(10)21-13-7-18-15(17)19-14(13)16;1-2(3)4/h2*5-8H,1-4H3,(H4,16,17,18,19);3-4H,1H3
InChIKeyFQJZFXNOSFZUKD-UHFFFAOYSA-N
XLogP5.55
TPSA214.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500668.70
LogP ≤ 55.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine
CID 130435917
5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide
CID 145370742
5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine
CID 87725645
amino-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]methanol
CID 163788911
5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methoxy-6-propan-2-ylpyridine-3-sulfonyl chloride
CID 130474339
sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide
CID 158709517
5-[[6-methoxy-2-propan-2-yl-5-(2-trimethylsilylethynyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine
CID 140966186
4-methoxy-5-methyl-2-propan-2-ylaniline;hydrochloride
CID 146675441
5-N-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4,5-triamine
CID 130474374
4-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-5-propan-2-ylphenol
CID 71206317
5-(5-methyl-3-propan-2-ylnaphthalen-2-yl)oxypyrimidine-2,4-diamine
CID 58826988
5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 149414681

Frequently Asked Questions

What is the IUPAC name of bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid?
The IUPAC name of bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid (CID 158110725) is bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid.
What is the SMILES notation for bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid?
The canonical SMILES for bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid is CB(O)O.COc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C.COc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C.
What is the InChIKey of bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid?
The InChIKey is FQJZFXNOSFZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20N4OS.CH5BO2/c2*1-8(2)10-6-11(20-4)9(3)5-12(10)21-13-7-18-15(17)19-14(13)16;1-2(3)4/h2*5-8H,1-4H3,(H4,16,17,18,19);3-4H,1H3.
What are the key properties of bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid?
bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid has a molecular weight of 668.70 g/mol, XLogP of 5.55, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine);methylboronic acid is sourced from PubChem (CID 158110725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).