2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H18F3N5O2 — CID 10092677

IUPAC2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1cccc(Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)16-15(17(28)24-10-12-4-6-29-7-5-12)11-25-18(27-16)26-14-3-1-2-13(8-14)9-23/h1-3,8,11-12H,4-7,10H2,(H,24,28)(H,25,26,27)
InChIKeyUHZSWNHGVKSLGJ-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.27
Rot. Bonds5

About 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10092677) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10092677
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1cccc(Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)16-15(17(28)24-10-12-4-6-29-7-5-12)11-25-18(27-16)26-14-3-1-2-13(8-14)9-23/h1-3,8,11-12H,4-7,10H2,(H,24,28)(H,25,26,27)
InChIKeyUHZSWNHGVKSLGJ-UHFFFAOYSA-N
XLogP3.27
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10092677) is 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is N#Cc1cccc(Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)c1.
What is the InChIKey of 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is UHZSWNHGVKSLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)16-15(17(28)24-10-12-4-6-29-7-5-12)11-25-18(27-16)26-14-3-1-2-13(8-14)9-23/h1-3,8,11-12H,4-7,10H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10092677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).