2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine

C24H27F3N3O4PS — CID 118297993

IUPAC2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1cc(P(C)(C)=O)ccc1Cc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H27F3N3O4PS/c1-15(2)36(32,33)21-9-7-6-8-19(21)29-23-18(24(25,26)27)14-28-22(30-23)12-16-10-11-17(35(4,5)31)13-20(16)34-3/h6-11,13-15H,12H2,1-5H3,(H,28,29,30)
InChIKeyDIEMRWNMCQQBMF-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.27
Rot. Bonds8

About 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine

2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 118297993) has the molecular formula C24H27F3N3O4PS and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID118297993
Molecular FormulaC24H27F3N3O4PS
Molecular Weight541.53 g/mol
Exact Mass541.14
IUPAC Name2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1cc(P(C)(C)=O)ccc1Cc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H27F3N3O4PS/c1-15(2)36(32,33)21-9-7-6-8-19(21)29-23-18(24(25,26)27)14-28-22(30-23)12-16-10-11-17(35(4,5)31)13-20(16)34-3/h6-11,13-15H,12H2,1-5H3,(H,28,29,30)
InChIKeyDIEMRWNMCQQBMF-UHFFFAOYSA-N
XLogP5.27
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine
CID 154377395
2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 143900180
2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 158532197
2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyridine-2,4-diamine
CID 67053387
5-chloro-2-N-(4-dimethylphosphoryl-2-ethylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158548247
6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
CID 86668830
6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
CID 86668833
4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 160727209
CID 88854431
CID 88854431
5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
CID 159896232
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine (CID 118297993) is 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine is COc1cc(P(C)(C)=O)ccc1Cc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is DIEMRWNMCQQBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N3O4PS/c1-15(2)36(32,33)21-9-7-6-8-19(21)29-23-18(24(25,26)27)14-28-22(30-23)12-16-10-11-17(35(4,5)31)13-20(16)34-3/h6-11,13-15H,12H2,1-5H3,(H,28,29,30).
What are the key properties of 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine?
2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 541.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 118297993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).