4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one

C19H19F2N5O — CID 135906357

IUPAC4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)F)nc(-c2cccc(CN3CCC(n4ccnc4)C3)c2)[nH]1
InChIInChI=1S/C19H19F2N5O/c20-18(21)16-9-17(27)24-19(23-16)14-3-1-2-13(8-14)10-25-6-4-15(11-25)26-7-5-22-12-26/h1-3,5,7-9,12,15,18H,4,6,10-11H2,(H,23,24,27)
InChIKeyKZNPBILYXBJOPF-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.02
Rot. Bonds5

About 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one

4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 135906357) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
PubChem CID135906357
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)F)nc(-c2cccc(CN3CCC(n4ccnc4)C3)c2)[nH]1
InChIInChI=1S/C19H19F2N5O/c20-18(21)16-9-17(27)24-19(23-16)14-3-1-2-13(8-14)10-25-6-4-15(11-25)26-7-5-22-12-26/h1-3,5,7-9,12,15,18H,4,6,10-11H2,(H,23,24,27)
InChIKeyKZNPBILYXBJOPF-UHFFFAOYSA-N
XLogP3.02
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)imidazole
CID 18712879
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966306
4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135915511
4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135966311
4-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136681421
4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682355
6-[(4-imidazol-1-ylpiperidin-1-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 119050255
2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 135987102
4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
CID 135884216
4-[1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136673441
4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136816074
2-chloro-3-[[(3R)-3-imidazol-1-ylpiperidin-1-yl]methyl]quinoline
CID 95154123

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one (CID 135906357) is 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one is O=c1cc(C(F)F)nc(-c2cccc(CN3CCC(n4ccnc4)C3)c2)[nH]1.
What is the InChIKey of 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is KZNPBILYXBJOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c20-18(21)16-9-17(27)24-19(23-16)14-3-1-2-13(8-14)10-25-6-4-15(11-25)26-7-5-22-12-26/h1-3,5,7-9,12,15,18H,4,6,10-11H2,(H,23,24,27).
What are the key properties of 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 371.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[3-[(3-imidazol-1-ylpyrrolidin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135906357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).