6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C27H30F3N5O3 — CID 157251985

IUPAC6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCCN(CC)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2nc(C[C@H](C)C(N)=O)cc(C(N)=O)n2)cc1
InChIInChI=1S/C27H30F3N5O3/c1-4-35(5-2)15-18-13-19(27(28,29)30)8-11-23(18)38-21-9-6-17(7-10-21)26-33-20(12-16(3)24(31)36)14-22(34-26)25(32)37/h6-11,13-14,16H,4-5,12,15H2,1-3H3,(H2,31,36)(H2,32,37)/t16-/m0/s1
InChIKeyAWLHYWRFQBXTHG-INIZCTEOSA-N
MW529.56 g/mol
LogP4.56
Rot. Bonds11

About 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 157251985) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID157251985
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCCN(CC)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2nc(C[C@H](C)C(N)=O)cc(C(N)=O)n2)cc1
InChIInChI=1S/C27H30F3N5O3/c1-4-35(5-2)15-18-13-19(27(28,29)30)8-11-23(18)38-21-9-6-17(7-10-21)26-33-20(12-16(3)24(31)36)14-22(34-26)25(32)37/h6-11,13-14,16H,4-5,12,15H2,1-3H3,(H2,31,36)(H2,32,37)/t16-/m0/s1
InChIKeyAWLHYWRFQBXTHG-INIZCTEOSA-N
XLogP4.56
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
CID 86275713
6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90390691
6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one
CID 144869329
6-propoxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90399213
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 90390139
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 85470004
6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 85470230
6-(1-amino-3-oxopropan-2-yl)oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422631
6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422805
6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 118653178
6-(2-methylpropyl)-2-phenylpyrimidine-4-carboxamide
CID 141154535
2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90390458

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 157251985) is 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is CCN(CC)Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2nc(C[C@H](C)C(N)=O)cc(C(N)=O)n2)cc1.
What is the InChIKey of 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is AWLHYWRFQBXTHG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-4-35(5-2)15-18-13-19(27(28,29)30)8-11-23(18)38-21-9-6-17(7-10-21)26-33-20(12-16(3)24(31)36)14-22(34-26)25(32)37/h6-11,13-14,16H,4-5,12,15H2,1-3H3,(H2,31,36)(H2,32,37)/t16-/m0/s1.
What are the key properties of 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-3-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 157251985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).