4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C17H18F3N5O — CID 56894045

IUPAC4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCc1cc(NC2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)nc(N)n1
InChIInChI=1S/C17H18F3N5O/c1-10-6-14(24-16(21)22-10)23-12-7-15(26)25(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-6,12H,7-9H2,1H3,(H3,21,22,23,24)
InChIKeyXALLQEPDKXXGBW-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.60
Rot. Bonds4

About 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 56894045) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID56894045
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCc1cc(NC2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)nc(N)n1
InChIInChI=1S/C17H18F3N5O/c1-10-6-14(24-16(21)22-10)23-12-7-15(26)25(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-6,12H,7-9H2,1H3,(H3,21,22,23,24)
InChIKeyXALLQEPDKXXGBW-UHFFFAOYSA-N
XLogP2.60
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 56894045) is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is Cc1cc(NC2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)nc(N)n1.
What is the InChIKey of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is XALLQEPDKXXGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-10-6-14(24-16(21)22-10)23-12-7-15(26)25(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-6,12H,7-9H2,1H3,(H3,21,22,23,24).
What are the key properties of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 365.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 56894045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).