2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C19H18F3N3O2 — CID 135915512

IUPAC2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2ccc(CN(C)Cc3ccco3)cc2)[nH]c1=O
InChIInChI=1S/C19H18F3N3O2/c1-12-16(19(20,21)22)23-17(24-18(12)26)14-7-5-13(6-8-14)10-25(2)11-15-4-3-9-27-15/h3-9H,10-11H2,1-2H3,(H,23,24,26)
InChIKeyUTCPOPNKUPSJCV-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.99
Rot. Bonds5

About 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135915512) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135915512
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2ccc(CN(C)Cc3ccco3)cc2)[nH]c1=O
InChIInChI=1S/C19H18F3N3O2/c1-12-16(19(20,21)22)23-17(24-18(12)26)14-7-5-13(6-8-14)10-25(2)11-15-4-3-9-27-15/h3-9H,10-11H2,1-2H3,(H,23,24,26)
InChIKeyUTCPOPNKUPSJCV-UHFFFAOYSA-N
XLogP3.99
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135915512) is 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1c(C(F)(F)F)nc(-c2ccc(CN(C)Cc3ccco3)cc2)[nH]c1=O.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UTCPOPNKUPSJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-12-16(19(20,21)22)23-17(24-18(12)26)14-7-5-13(6-8-14)10-25(2)11-15-4-3-9-27-15/h3-9H,10-11H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 377.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135915512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).