2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one

C17H18F3N3O — CID 137249782

IUPAC2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESCc1nc(CNC2CC2)[nH]c(=O)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O/c1-10-14(8-11-3-2-4-12(7-11)17(18,19)20)16(24)23-15(22-10)9-21-13-5-6-13/h2-4,7,13,21H,5-6,8-9H2,1H3,(H,22,23,24)
InChIKeyLQRSOVBVPFHAMF-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.94
Rot. Bonds5

About 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one

2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 137249782) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID137249782
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESCc1nc(CNC2CC2)[nH]c(=O)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O/c1-10-14(8-11-3-2-4-12(7-11)17(18,19)20)16(24)23-15(22-10)9-21-13-5-6-13/h2-4,7,13,21H,5-6,8-9H2,1H3,(H,22,23,24)
InChIKeyLQRSOVBVPFHAMF-UHFFFAOYSA-N
XLogP2.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (CID 137249782) is 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is Cc1nc(CNC2CC2)[nH]c(=O)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is LQRSOVBVPFHAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-10-14(8-11-3-2-4-12(7-11)17(18,19)20)16(24)23-15(22-10)9-21-13-5-6-13/h2-4,7,13,21H,5-6,8-9H2,1H3,(H,22,23,24).
What are the key properties of 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 337.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopropylamino)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137249782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).