4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide

C20H25F3N4O2S — CID 42826612

IUPAC4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
SMILESCCN(CC)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCCOC)cc2)n1
InChIInChI=1S/C20H25F3N4O2S/c1-4-27(5-2)17-12-16(20(21,22)23)25-19(26-17)30-13-14-6-8-15(9-7-14)18(28)24-10-11-29-3/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,24,28)
InChIKeyXCDIJCVKABHMJJ-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.01
Rot. Bonds10

About 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide

4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42826612) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
PubChem CID42826612
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Name4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
SMILESCCN(CC)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCCOC)cc2)n1
InChIInChI=1S/C20H25F3N4O2S/c1-4-27(5-2)17-12-16(20(21,22)23)25-19(26-17)30-13-14-6-8-15(9-7-14)18(28)24-10-11-29-3/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,24,28)
InChIKeyXCDIJCVKABHMJJ-UHFFFAOYSA-N
XLogP4.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
4-[[4-tert-butyl-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 46147278
4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 42824709
5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42824958
5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42824942
4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42826642
4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 42826645
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42827417
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3907363
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827423
6-[benzyl(ethyl)amino]-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853212
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide (CID 42826612) is 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide is CCN(CC)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCCOC)cc2)n1.
What is the InChIKey of 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is XCDIJCVKABHMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-4-27(5-2)17-12-16(20(21,22)23)25-19(26-17)30-13-14-6-8-15(9-7-14)18(28)24-10-11-29-3/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,24,28).
What are the key properties of 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 442.51 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42826612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).