4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H25F3N6OS — CID 54585399

IUPAC4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C19H25F3N6OS/c1-28(2)16-6-4-5-15(16)26-17-14(19(20,21)22)11-24-18(27-17)25-12-7-9-13(10-8-12)30(3,23)29/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-,30?/m1/s1
InChIKeyVHMMLRKSDVUUNG-OKRMFNPBSA-N
MW442.51 g/mol
LogP4.17
Rot. Bonds6

About 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 54585399) has the molecular formula C19H25F3N6OS and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID54585399
Molecular FormulaC19H25F3N6OS
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C19H25F3N6OS/c1-28(2)16-6-4-5-15(16)26-17-14(19(20,21)22)11-24-18(27-17)25-12-7-9-13(10-8-12)30(3,23)29/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-,30?/m1/s1
InChIKeyVHMMLRKSDVUUNG-OKRMFNPBSA-N
XLogP4.17
TPSA94.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 54585399) is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1.
What is the InChIKey of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is VHMMLRKSDVUUNG-OKRMFNPBSA-N. The full InChI is InChI=1S/C19H25F3N6OS/c1-28(2)16-6-4-5-15(16)26-17-14(19(20,21)22)11-24-18(27-17)25-12-7-9-13(10-8-12)30(3,23)29/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-,30?/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 442.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54585399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).