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

C21H15F3N6O3 — CID 130181678

IUPAC6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Oc2ccc(-c3nc(NCC(N)=O)cc(C(N)=O)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)15-7-14(6-3-12(15)9-25)33-13-4-1-11(2-5-13)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)
InChIKeyULDZNINAPHFINW-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.82
Rot. Bonds7

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

6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 130181678) 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-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID130181678
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESN#Cc1ccc(Oc2ccc(-c3nc(NCC(N)=O)cc(C(N)=O)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)15-7-14(6-3-12(15)9-25)33-13-4-1-11(2-5-13)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)
InChIKeyULDZNINAPHFINW-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-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[(2-amino-2-oxoethyl)amino]-2-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 148753806
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
CID 144540865
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[3-cyano-4-(1,1-difluorobut-3-enyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 123759565
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422805
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 71290062
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
tert-butyl N-[3-amino-2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-3-oxopropyl]carbamate
CID 71290097
6-[[(2S)-1-aminopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 147970084

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 130181678) is 6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is N#Cc1ccc(Oc2ccc(-c3nc(NCC(N)=O)cc(C(N)=O)n3)cc2)cc1C(F)(F)F.
What is the InChIKey of 6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is ULDZNINAPHFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)15-7-14(6-3-12(15)9-25)33-13-4-1-11(2-5-13)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-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(2-amino-2-oxoethyl)amino]-2-[4-[4-cyano-3-(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-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 130181678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).