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

C17H16F3N3O3 — CID 142592631

IUPACN-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CC2)cc1OC
InChIInChI=1S/C17H16F3N3O3/c1-25-12-6-3-9(7-13(12)26-2)14-11(15(24)22-10-4-5-10)8-21-16(23-14)17(18,19)20/h3,6-8,10H,4-5H2,1-2H3,(H,22,24)
InChIKeyBNRMMUDRCWPRJF-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.07
Rot. Bonds5

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

N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 142592631) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID142592631
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC NameN-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CC2)cc1OC
InChIInChI=1S/C17H16F3N3O3/c1-25-12-6-3-9(7-13(12)26-2)14-11(15(24)22-10-4-5-10)8-21-16(23-14)17(18,19)20/h3,6-8,10H,4-5H2,1-2H3,(H,22,24)
InChIKeyBNRMMUDRCWPRJF-UHFFFAOYSA-N
XLogP3.07
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 142592631) is N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CC2)cc1OC.
What is the InChIKey of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is BNRMMUDRCWPRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-25-12-6-3-9(7-13(12)26-2)14-11(15(24)22-10-4-5-10)8-21-16(23-14)17(18,19)20/h3,6-8,10H,4-5H2,1-2H3,(H,22,24).
What are the key properties of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 367.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142592631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).