bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium

C72H92Cl4I4N13O8S3V- — CID 157279544

IUPACbis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium
SMILESC.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.IC(I)I.[CH2-]I.[V]
InChIInChI=1S/2C28H36ClN5O3S.C13H13Cl2N3O2S.CHI3.CH2I.CH4.V/c2*1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;2-1(3)4;1-2;;/h2*6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34);3-8H,1-2H3,(H,16,17,18);1H;1H2;1H4;/q;;;;-1;;
InChIKeyUYZOBDFEOLEOIF-UHFFFAOYSA-N
MW2064.18 g/mol
LogP20.85
Rot. Bonds22

About bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium

bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium (PubChem CID 157279544) has the molecular formula C72H92Cl4I4N13O8S3V- and a molecular weight of 2064.18 g/mol. Its IUPAC name is bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium.

Molecular Properties

Compound Namebis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium
PubChem CID157279544
Molecular FormulaC72H92Cl4I4N13O8S3V-
Molecular Weight2064.18 g/mol
Exact Mass2061.07
IUPAC Namebis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium
SMILESC.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.IC(I)I.[CH2-]I.[V]
InChIInChI=1S/2C28H36ClN5O3S.C13H13Cl2N3O2S.CHI3.CH2I.CH4.V/c2*1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;2-1(3)4;1-2;;/h2*6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34);3-8H,1-2H3,(H,16,17,18);1H;1H2;1H4;/q;;;;-1;;
InChIKeyUYZOBDFEOLEOIF-UHFFFAOYSA-N
XLogP20.85
TPSA282.43 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002064.18
LogP ≤ 520.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium?
The IUPAC name of bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium (CID 157279544) is bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium.
What is the SMILES notation for bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium?
The canonical SMILES for bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium is C.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.IC(I)I.[CH2-]I.[V].
What is the InChIKey of bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium?
The InChIKey is UYZOBDFEOLEOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H36ClN5O3S.C13H13Cl2N3O2S.CHI3.CH2I.CH4.V/c2*1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;2-1(3)4;1-2;;/h2*6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34);3-8H,1-2H3,(H,16,17,18);1H;1H2;1H4;/q;;;;-1;;.
What are the key properties of bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium?
bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium has a molecular weight of 2064.18 g/mol, XLogP of 20.85, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;iodoform;iodomethane;methane;vanadium is sourced from PubChem (CID 157279544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).