4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol

C42H40ClF9N6O2P2S2 — CID 157107678

IUPAC4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(SCc3cccc(C(F)(F)F)c3)n2)cc1.Cc1cccc(CS)c1
InChIInChI=1S/C21H18F6N3OPS.C13H12ClF3N3OP.C8H10S/c1-32(2,31)16-8-6-15(7-9-16)29-19-28-11-17(21(25,26)27)18(30-19)33-12-13-4-3-5-14(10-13)20(22,23)24;1-22(2,21)9-5-3-8(4-6-9)19-12-18-7-10(11(14)20-12)13(15,16)17;1-7-3-2-4-8(5-7)6-9/h3-11H,12H2,1-2H3,(H,28,29,30);3-7H,1-2H3,(H,18,19,20);2-5,9H,6H2,1H3
InChIKeyAGMHVLUDSMHDGT-UHFFFAOYSA-N
MW993.34 g/mol
LogP13.36
Rot. Bonds10

About 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol

4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol (PubChem CID 157107678) has the molecular formula C42H40ClF9N6O2P2S2 and a molecular weight of 993.34 g/mol. Its IUPAC name is 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol.

Molecular Properties

Compound Name4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol
PubChem CID157107678
Molecular FormulaC42H40ClF9N6O2P2S2
Molecular Weight993.34 g/mol
Exact Mass992.17
IUPAC Name4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(SCc3cccc(C(F)(F)F)c3)n2)cc1.Cc1cccc(CS)c1
InChIInChI=1S/C21H18F6N3OPS.C13H12ClF3N3OP.C8H10S/c1-32(2,31)16-8-6-15(7-9-16)29-19-28-11-17(21(25,26)27)18(30-19)33-12-13-4-3-5-14(10-13)20(22,23)24;1-22(2,21)9-5-3-8(4-6-9)19-12-18-7-10(11(14)20-12)13(15,16)17;1-7-3-2-4-8(5-7)6-9/h3-11H,12H2,1-2H3,(H,28,29,30);3-7H,1-2H3,(H,18,19,20);2-5,9H,6H2,1H3
InChIKeyAGMHVLUDSMHDGT-UHFFFAOYSA-N
XLogP13.36
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.34
LogP ≤ 513.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol?
The IUPAC name of 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol (CID 157107678) is 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol.
What is the SMILES notation for 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol?
The canonical SMILES for 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol is CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(SCc3cccc(C(F)(F)F)c3)n2)cc1.Cc1cccc(CS)c1.
What is the InChIKey of 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol?
The InChIKey is AGMHVLUDSMHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N3OPS.C13H12ClF3N3OP.C8H10S/c1-32(2,31)16-8-6-15(7-9-16)29-19-28-11-17(21(25,26)27)18(30-19)33-12-13-4-3-5-14(10-13)20(22,23)24;1-22(2,21)9-5-3-8(4-6-9)19-12-18-7-10(11(14)20-12)13(15,16)17;1-7-3-2-4-8(5-7)6-9/h3-11H,12H2,1-2H3,(H,28,29,30);3-7H,1-2H3,(H,18,19,20);2-5,9H,6H2,1H3.
What are the key properties of 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol?
4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol has a molecular weight of 993.34 g/mol, XLogP of 13.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine;(3-methylphenyl)methanethiol is sourced from PubChem (CID 157107678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).