6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C21H15F3N6O3 — CID 148753806

IUPAC6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESN#Cc1cc(Oc2ccc(-c3nc(NCC(N)=O)cc(C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)15-6-5-14(7-12(15)9-25)33-13-3-1-11(2-4-13)20-29-16(19(27)32)8-18(30-20)28-10-17(26)31/h1-8H,10H2,(H2,26,31)(H2,27,32)(H,28,29,30)
InChIKeyOFFDPUSOGXYLHC-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.82
Rot. Bonds7

About 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 148753806) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID148753806
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESN#Cc1cc(Oc2ccc(-c3nc(NCC(N)=O)cc(C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)15-6-5-14(7-12(15)9-25)33-13-3-1-11(2-4-13)20-29-16(19(27)32)8-18(30-20)28-10-17(26)31/h1-8H,10H2,(H2,26,31)(H2,27,32)(H,28,29,30)
InChIKeyOFFDPUSOGXYLHC-UHFFFAOYSA-N
XLogP2.82
TPSA157.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 148753806) is 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is N#Cc1cc(Oc2ccc(-c3nc(NCC(N)=O)cc(C(N)=O)n3)cc2)ccc1C(F)(F)F.
What is the InChIKey of 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is OFFDPUSOGXYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)15-6-5-14(7-12(15)9-25)33-13-3-1-11(2-4-13)20-29-16(19(27)32)8-18(30-20)28-10-17(26)31/h1-8H,10H2,(H2,26,31)(H2,27,32)(H,28,29,30).
What are the key properties of 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 456.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 148753806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).