2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one

C17H15F6N3O — CID 135416995

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CN2CCCC2)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C17H15F6N3O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-24-13(8-14(27)25-15)9-26-3-1-2-4-26/h5-8H,1-4,9H2,(H,24,25,27)
InChIKeyBRFXPYUUKYRNCU-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.07
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one

2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135416995) has the molecular formula C17H15F6N3O and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135416995
Molecular FormulaC17H15F6N3O
Molecular Weight391.32 g/mol
Exact Mass391.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CN2CCCC2)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C17H15F6N3O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-24-13(8-14(27)25-15)9-26-3-1-2-4-26/h5-8H,1-4,9H2,(H,24,25,27)
InChIKeyBRFXPYUUKYRNCU-UHFFFAOYSA-N
XLogP4.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-2-(3-methylphenyl)pyrimidin-4-ol
CID 135472983
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
2-(3-(Trifluoromethyl)phenyl)-3,4-dihydropyrimidin-4-one
CID 14685602
6-ethyl-2-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813859
6-ethyl-2-(4-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813998
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]-4-propyl-1H-pyrimidin-6-one
CID 136085444
2-[3-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl)phenyl]-6-methylpyrimidin-4(3H)-one
CID 136086600
2-Phenyl-6-{[4-(prop-2-EN-1-YL)piperazin-1-YL]methyl}-3,4-dihydropyrimidin-4-one
CID 136087951
2-[3-(azepan-1-ylmethyl)phenyl]-4-propyl-1H-pyrimidin-6-one
CID 136140634
4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760194
4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760210

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one (CID 135416995) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one is O=c1cc(CN2CCCC2)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is BRFXPYUUKYRNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-24-13(8-14(27)25-15)9-26-3-1-2-4-26/h5-8H,1-4,9H2,(H,24,25,27).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one?
2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 391.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135416995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).