N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C17H15F3N4O — CID 90092894

IUPACN-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O/c1-4-16(2,3)24-15(25)13-9-21-10-22-14(13)23-12-7-5-11(6-8-12)17(18,19)20/h1,5-10H,2-3H3,(H,24,25)(H,21,22,23)
InChIKeyJOCYHBQYTIIXSO-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.38
Rot. Bonds4

About N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 90092894) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID90092894
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC NameN-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cncnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O/c1-4-16(2,3)24-15(25)13-9-21-10-22-14(13)23-12-7-5-11(6-8-12)17(18,19)20/h1,5-10H,2-3H3,(H,24,25)(H,21,22,23)
InChIKeyJOCYHBQYTIIXSO-UHFFFAOYSA-N
XLogP3.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 90092894) is N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is C#CC(C)(C)NC(=O)c1cncnc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is JOCYHBQYTIIXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-4-16(2,3)24-15(25)13-9-21-10-22-14(13)23-12-7-5-11(6-8-12)17(18,19)20/h1,5-10H,2-3H3,(H,24,25)(H,21,22,23).
What are the key properties of N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 348.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 90092894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).