4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

C19H20F3N3O4 — CID 142592661

IUPAC4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C19H20F3N3O4/c1-27-14-4-3-11(9-15(14)28-2)16-13(10-23-18(25-16)19(20,21)22)17(26)24-12-5-7-29-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,24,26)
InChIKeyXIHCVNDUFBZPDU-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.09
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 142592661) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID142592661
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C19H20F3N3O4/c1-27-14-4-3-11(9-15(14)28-2)16-13(10-23-18(25-16)19(20,21)22)17(26)24-12-5-7-29-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,24,26)
InChIKeyXIHCVNDUFBZPDU-UHFFFAOYSA-N
XLogP3.09
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 142592661) is 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CCOCC2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is XIHCVNDUFBZPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-27-14-4-3-11(9-15(14)28-2)16-13(10-23-18(25-16)19(20,21)22)17(26)24-12-5-7-29-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,24,26).
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 411.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142592661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).