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

C19H24F3N5O2S — CID 44563061

IUPAC4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C19H24F3N5O2S/c1-27(2)16-6-4-5-15(16)25-17-14(19(20,21)22)11-23-18(26-17)24-12-7-9-13(10-8-12)30(3,28)29/h7-11,15-16H,4-6H2,1-3H3,(H2,23,24,25,26)/t15-,16-/m1/s1
InChIKeyGEOPXFJNOXEGPU-HZPDHXFCSA-N
MW443.50 g/mol
LogP3.54
Rot. Bonds6

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

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 44563061) has the molecular formula C19H24F3N5O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID44563061
Molecular FormulaC19H24F3N5O2S
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C19H24F3N5O2S/c1-27(2)16-6-4-5-15(16)25-17-14(19(20,21)22)11-23-18(26-17)24-12-7-9-13(10-8-12)30(3,28)29/h7-11,15-16H,4-6H2,1-3H3,(H2,23,24,25,26)/t15-,16-/m1/s1
InChIKeyGEOPXFJNOXEGPU-HZPDHXFCSA-N
XLogP3.54
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
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-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 44563061) is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GEOPXFJNOXEGPU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H24F3N5O2S/c1-27(2)16-6-4-5-15(16)25-17-14(19(20,21)22)11-23-18(26-17)24-12-7-9-13(10-8-12)30(3,28)29/h7-11,15-16H,4-6H2,1-3H3,(H2,23,24,25,26)/t15-,16-/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 443.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 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-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44563061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).