4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide

C19H23F4N5O3 — CID 71450027

IUPAC4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide
SMILESCCNc1nc(Nc2cc(F)c(C(=O)NCC(C)(C)O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C19H23F4N5O3/c1-5-24-15-11(19(21,22)23)8-25-17(28-15)27-13-7-12(20)10(6-14(13)31-4)16(29)26-9-18(2,3)30/h6-8,30H,5,9H2,1-4H3,(H,26,29)(H2,24,25,27,28)
InChIKeyUYQLYSMBAALBIQ-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.32
Rot. Bonds8

About 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide

4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide (PubChem CID 71450027) has the molecular formula C19H23F4N5O3 and a molecular weight of 445.42 g/mol. Its IUPAC name is 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide
PubChem CID71450027
Molecular FormulaC19H23F4N5O3
Molecular Weight445.42 g/mol
Exact Mass445.17
IUPAC Name4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide
SMILESCCNc1nc(Nc2cc(F)c(C(=O)NCC(C)(C)O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C19H23F4N5O3/c1-5-24-15-11(19(21,22)23)8-25-17(28-15)27-13-7-12(20)10(6-14(13)31-4)16(29)26-9-18(2,3)30/h6-8,30H,5,9H2,1-4H3,(H,26,29)(H2,24,25,27,28)
InChIKeyUYQLYSMBAALBIQ-UHFFFAOYSA-N
XLogP3.32
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide?
The IUPAC name of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide (CID 71450027) is 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide.
What is the SMILES notation for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide?
The canonical SMILES for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide is CCNc1nc(Nc2cc(F)c(C(=O)NCC(C)(C)O)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide?
The InChIKey is UYQLYSMBAALBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N5O3/c1-5-24-15-11(19(21,22)23)8-25-17(28-15)27-13-7-12(20)10(6-14(13)31-4)16(29)26-9-18(2,3)30/h6-8,30H,5,9H2,1-4H3,(H,26,29)(H2,24,25,27,28).
What are the key properties of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide?
4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide has a molecular weight of 445.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methoxybenzamide is sourced from PubChem (CID 71450027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).