bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)

C34H36Cl2N10O6S2 — CID 139079350

IUPACbis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)
SMILESCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.O=S(=O)([O-])c1cccnc1.O=S(=O)([O-])c1cccnc1
InChIInChI=1S/2C12H13ClN4.2C5H5NO3S/c2*1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;2*7-10(8,9)5-2-1-3-6-4-5/h2*3-6H,2H2,1H3,(H4,14,15,16,17);2*1-4H,(H,7,8,9)
InChIKeyRLVHNKJLULGEKJ-UHFFFAOYSA-N
MW815.77 g/mol
LogP3.86
Rot. Bonds6

About bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)

bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate) (PubChem CID 139079350) has the molecular formula C34H36Cl2N10O6S2 and a molecular weight of 815.77 g/mol. Its IUPAC name is bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate).

Molecular Properties

Compound Namebis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)
PubChem CID139079350
Molecular FormulaC34H36Cl2N10O6S2
Molecular Weight815.77 g/mol
Exact Mass814.16
IUPAC Namebis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)
SMILESCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.O=S(=O)([O-])c1cccnc1.O=S(=O)([O-])c1cccnc1
InChIInChI=1S/2C12H13ClN4.2C5H5NO3S/c2*1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;2*7-10(8,9)5-2-1-3-6-4-5/h2*3-6H,2H2,1H3,(H4,14,15,16,17);2*1-4H,(H,7,8,9)
InChIKeyRLVHNKJLULGEKJ-UHFFFAOYSA-N
XLogP3.86
TPSA298.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.77
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Rebalance
CID 451490
4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide; 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine
CID 456376
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine
CID 157456684
N-tert-butyl-3-[4-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyridin-2-yl]benzenesulfonamide;2-(2-chloropyridin-4-yl)-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 159261091
N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-yl]benzenesulfonamide;2-(2-chloropyridin-4-yl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine
CID 159313633
N-tert-butyl-3-[4-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-yl]benzenesulfonamide;4-(4-chlorophenyl)-2-(2-chloropyridin-4-yl)-6-(trifluoromethyl)pyrimidine
CID 159696094
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)
CID 159788825
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)
CID 160563449
3-{4-[4-(4-Chloro-phenyl)-6-methyl-pyrimidin-2-yl]-pyridin-2-yl}-benzenesulfonamide
CID 57468936
3-[4-[4-(4-Chlorophenyl)-6-methylpyrimidin-2-yl]-2-pyridinyl]benzenesulfonic acid
CID 57468937
3-{4-[4-(4-Chloro-phenyl)-6-methyl-pyrimidin-2-yl]-pyridin-2-yl}-benzenesulfonic acid tert-butylamide
CID 60209435
N-[6-[2-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1-pyridin-3-ylethyl]-2-pyridinyl]methanesulfonamide
CID 67013298

Frequently Asked Questions

What is the IUPAC name of bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)?
The IUPAC name of bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate) (CID 139079350) is bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate).
What is the SMILES notation for bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)?
The canonical SMILES for bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate) is CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1.O=S(=O)([O-])c1cccnc1.O=S(=O)([O-])c1cccnc1.
What is the InChIKey of bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)?
The InChIKey is RLVHNKJLULGEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13ClN4.2C5H5NO3S/c2*1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;2*7-10(8,9)5-2-1-3-6-4-5/h2*3-6H,2H2,1H3,(H4,14,15,16,17);2*1-4H,(H,7,8,9).
What are the key properties of bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate)?
bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate) has a molecular weight of 815.77 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(4-chlorophenyl)-6-ethylpyrimidin-3-ium-2,4-diamine);bis(pyridine-3-sulfonate) is sourced from PubChem (CID 139079350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).