(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

C19H17F5N6O2 — CID 178041861

IUPAC(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
SMILESO=C1Nc2ncnc(-c3cc(C(F)(F)F)cc(N4C[C@H]5CNC[C@H]5C4)n3)c2[C@H](C(F)F)O1
InChIInChI=1S/C19H17F5N6O2/c20-16(21)15-13-14(26-7-27-17(13)29-18(31)32-15)11-1-10(19(22,23)24)2-12(28-11)30-5-8-3-25-4-9(8)6-30/h1-2,7-9,15-16,25H,3-6H2,(H,26,27,29,31)/t8-,9+,15-/m1/s1
InChIKeyXTWYTXOZNSHDEX-CEFVDNRUSA-N
MW456.38 g/mol
LogP3.08
Rot. Bonds3

About (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

(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 (PubChem CID 178041861) has the molecular formula C19H17F5N6O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178041861
Molecular FormulaC19H17F5N6O2
Molecular Weight456.38 g/mol
Exact Mass456.13
IUPAC Name(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
SMILESO=C1Nc2ncnc(-c3cc(C(F)(F)F)cc(N4C[C@H]5CNC[C@H]5C4)n3)c2[C@H](C(F)F)O1
InChIInChI=1S/C19H17F5N6O2/c20-16(21)15-13-14(26-7-27-17(13)29-18(31)32-15)11-1-10(19(22,23)24)2-12(28-11)30-5-8-3-25-4-9(8)6-30/h1-2,7-9,15-16,25H,3-6H2,(H,26,27,29,31)/t8-,9+,15-/m1/s1
InChIKeyXTWYTXOZNSHDEX-CEFVDNRUSA-N
XLogP3.08
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-(2,6-diazabicyclo[3.2.1]octan-6-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042224
(4R)-5-[6-[(4aS,7aR)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041972
(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
5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042065
(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)-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)-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
(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
4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041828
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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Nc2ncnc(-c3cc(C(F)(F)F)cc(N4C[C@H]5CNC[C@H]5C4)n3)c2[C@H](C(F)F)O1.
What is the InChIKey of (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?
The InChIKey is XTWYTXOZNSHDEX-CEFVDNRUSA-N. The full InChI is InChI=1S/C19H17F5N6O2/c20-16(21)15-13-14(26-7-27-17(13)29-18(31)32-15)11-1-10(19(22,23)24)2-12(28-11)30-5-8-3-25-4-9(8)6-30/h1-2,7-9,15-16,25H,3-6H2,(H,26,27,29,31)/t8-,9+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178041861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).