(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C19H19F5N6O2 — CID 178041775

IUPAC(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCC(F)(F)c1cc(-c2ncnc3c2[C@H](C(F)(F)F)OC(=O)N3)nc(N2CCNCC2)c1
InChIInChI=1S/C19H19F5N6O2/c1-2-18(20,21)10-7-11(28-12(8-10)30-5-3-25-4-6-30)14-13-15(19(22,23)24)32-17(31)29-16(13)27-9-26-14/h7-9,15,25H,2-6H2,1H3,(H,26,27,29,31)/t15-/m1/s1
InChIKeyFBUKFZGGAVEOAC-OAHLLOKOSA-N
MW458.39 g/mol
LogP3.62
Rot. Bonds4

About (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041775) has the molecular formula C19H19F5N6O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178041775
Molecular FormulaC19H19F5N6O2
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCC(F)(F)c1cc(-c2ncnc3c2[C@H](C(F)(F)F)OC(=O)N3)nc(N2CCNCC2)c1
InChIInChI=1S/C19H19F5N6O2/c1-2-18(20,21)10-7-11(28-12(8-10)30-5-3-25-4-6-30)14-13-15(19(22,23)24)32-17(31)29-16(13)27-9-26-14/h7-9,15,25H,2-6H2,1H3,(H,26,27,29,31)/t15-/m1/s1
InChIKeyFBUKFZGGAVEOAC-OAHLLOKOSA-N
XLogP3.62
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Related Compounds

(4R)-5-[4-(1,1-difluoroethyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042363
(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042327
(4R)-4-(1,1-difluoroethyl)-5-[4-(1-hydroxycyclopropyl)-6-piperazin-1-yl-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041836
(4R)-4-(1,1-difluoroethyl)-5-[6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042270
(4R)-4-(1,1-difluoroethyl)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041509
5-[6-(6-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041923
(4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041432
(4R)-5-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041861
5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041601
(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042408
5-[4-(2-fluoro-3-methylbutan-2-yl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041710
(4R)-5-[4-methyl-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041608

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041775) is (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CCC(F)(F)c1cc(-c2ncnc3c2[C@H](C(F)(F)F)OC(=O)N3)nc(N2CCNCC2)c1.
What is the InChIKey of (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is FBUKFZGGAVEOAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19F5N6O2/c1-2-18(20,21)10-7-11(28-12(8-10)30-5-3-25-4-6-30)14-13-15(19(22,23)24)32-17(31)29-16(13)27-9-26-14/h7-9,15,25H,2-6H2,1H3,(H,26,27,29,31)/t15-/m1/s1.
What are the key properties of (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 458.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).