2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C20H13BrF3N5O — CID 10367694

IUPAC2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Br)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H13BrF3N5O/c21-14-2-1-3-15(8-14)28-19-27-11-16(17(29-19)20(22,23)24)18(30)26-10-13-6-4-12(9-25)5-7-13/h1-8,11H,10H2,(H,26,30)(H,27,28,29)
InChIKeyNBTDDAMGEPBUGB-UHFFFAOYSA-N
MW476.26 g/mol
LogP4.80
Rot. Bonds5

About 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10367694) has the molecular formula C20H13BrF3N5O and a molecular weight of 476.26 g/mol. Its IUPAC name is 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10367694
Molecular FormulaC20H13BrF3N5O
Molecular Weight476.26 g/mol
Exact Mass475.03
IUPAC Name2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Br)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H13BrF3N5O/c21-14-2-1-3-15(8-14)28-19-27-11-16(17(29-19)20(22,23)24)18(30)26-10-13-6-4-12(9-25)5-7-13/h1-8,11H,10H2,(H,26,30)(H,27,28,29)
InChIKeyNBTDDAMGEPBUGB-UHFFFAOYSA-N
XLogP4.80
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10092677
2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 155968191
2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10094871
N-benzyl-2-(3-bromoanilino)pyrimidine-5-carboxamide
CID 109255341
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
4-bromo-N-[(4-cyanophenyl)methyl]-2-hydroxybenzamide
CID 47466194
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10344217
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
N-benzyl-2-(3-bromoanilino)pyridine-3-carboxamide
CID 23632442
5-(3-cyanoanilino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109233652

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10367694) is 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is N#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Br)c3)nc2C(F)(F)F)cc1.
What is the InChIKey of 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is NBTDDAMGEPBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3N5O/c21-14-2-1-3-15(8-14)28-19-27-11-16(17(29-19)20(22,23)24)18(30)26-10-13-6-4-12(9-25)5-7-13/h1-8,11H,10H2,(H,26,30)(H,27,28,29).
What are the key properties of 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 476.26 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10367694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).