3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

C25H29F3N4O3S — CID 163243628

IUPAC3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(OCC(N)CC(F)(F)F)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C23H23F3N4O3S.C2H6/c1-13-5-3-6-14(2)20(13)18-10-19(33-12-16(27)11-23(24,25)26)29-22(28-18)30-34-17-8-4-7-15(9-17)21(31)32;1-2/h3-10,16H,11-12,27H2,1-2H3,(H,31,32)(H,28,29,30);1-2H3
InChIKeyMRLNAQWDCVDUTO-UHFFFAOYSA-N
MW522.59 g/mol
LogP6.26
Rot. Bonds9

About 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (PubChem CID 163243628) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

Molecular Properties

Compound Name3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
PubChem CID163243628
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Name3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(OCC(N)CC(F)(F)F)nc(NSc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C23H23F3N4O3S.C2H6/c1-13-5-3-6-14(2)20(13)18-10-19(33-12-16(27)11-23(24,25)26)29-22(28-18)30-34-17-8-4-7-15(9-17)21(31)32;1-2/h3-10,16H,11-12,27H2,1-2H3,(H,31,32)(H,28,29,30);1-2H3
InChIKeyMRLNAQWDCVDUTO-UHFFFAOYSA-N
XLogP6.26
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
The IUPAC name of 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (CID 163243628) is 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.
What is the SMILES notation for 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
The canonical SMILES for 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is CC.Cc1cccc(C)c1-c1cc(OCC(N)CC(F)(F)F)nc(NSc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
The InChIKey is MRLNAQWDCVDUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S.C2H6/c1-13-5-3-6-14(2)20(13)18-10-19(33-12-16(27)11-23(24,25)26)29-22(28-18)30-34-17-8-4-7-15(9-17)21(31)32;1-2/h3-10,16H,11-12,27H2,1-2H3,(H,31,32)(H,28,29,30);1-2H3.
What are the key properties of 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane has a molecular weight of 522.59 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-4,4,4-trifluorobutoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is sourced from PubChem (CID 163243628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).