6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one

C25H28F3N5O3 — CID 144869329

IUPAC6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one
SMILESCC.NCc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.O=C1CCCN1
InChIInChI=1S/C19H15F3N4O2.C4H7NO.C2H6/c20-19(21,22)12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-25-13(10-23)9-16(26-18)17(24)27;6-4-2-1-3-5-4;1-2/h1-9H,10,23H2,(H2,24,27);1-3H2,(H,5,6);1-2H3
InChIKeyUNXHSWCAPQWYMK-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.43
Rot. Bonds5

About 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one

6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one (PubChem CID 144869329) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one
PubChem CID144869329
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one
SMILESCC.NCc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.O=C1CCCN1
InChIInChI=1S/C19H15F3N4O2.C4H7NO.C2H6/c20-19(21,22)12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-25-13(10-23)9-16(26-18)17(24)27;6-4-2-1-3-5-4;1-2/h1-9H,10,23H2,(H2,24,27);1-3H2,(H,5,6);1-2H3
InChIKeyUNXHSWCAPQWYMK-UHFFFAOYSA-N
XLogP4.43
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one
CID 144894100
6-propoxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90399213
6-[2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 157277749
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-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 138752868
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-amino-2-methyl-3-oxopropyl]-2-[4-[2-(diethylaminomethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 157251985
6-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
CID 118182419
2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
CID 90390181
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 85470004
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 90390139

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one?
The IUPAC name of 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one (CID 144869329) is 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one.
What is the SMILES notation for 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one?
The canonical SMILES for 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one is CC.NCc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.O=C1CCCN1.
What is the InChIKey of 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one?
The InChIKey is UNXHSWCAPQWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2.C4H7NO.C2H6/c20-19(21,22)12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-25-13(10-23)9-16(26-18)17(24)27;6-4-2-1-3-5-4;1-2/h1-9H,10,23H2,(H2,24,27);1-3H2,(H,5,6);1-2H3.
What are the key properties of 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one?
6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one has a molecular weight of 503.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide;ethane;pyrrolidin-2-one is sourced from PubChem (CID 144869329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).