(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

C19H17F5N6O2 — CID 178042224

IUPAC(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
SMILESO=C1Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CC5CC4CCN5)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)11-3-8(19(22,23)24)4-12(28-11)30-6-9-5-10(30)1-2-25-9/h3-4,7,9-10,15-16,25H,1-2,5-6H2,(H,26,27,29,31)/t9?,10?,15-/m1/s1
InChIKeyBRDNYLHRRMRHOK-HKJQSTPSSA-N
MW456.38 g/mol
LogP3.37
Rot. Bonds3

About (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

(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 (PubChem CID 178042224) has the molecular formula C19H17F5N6O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178042224
Molecular FormulaC19H17F5N6O2
Molecular Weight456.38 g/mol
Exact Mass456.13
IUPAC Name(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
SMILESO=C1Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CC5CC4CCN5)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)11-3-8(19(22,23)24)4-12(28-11)30-6-9-5-10(30)1-2-25-9/h3-4,7,9-10,15-16,25H,1-2,5-6H2,(H,26,27,29,31)/t9?,10?,15-/m1/s1
InChIKeyBRDNYLHRRMRHOK-HKJQSTPSSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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
(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
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-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-[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
(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-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041759
(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
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-(2-cyclopropylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042097

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CC5CC4CCN5)n3)c2[C@H](C(F)F)O1.
What is the InChIKey of (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?
The InChIKey is BRDNYLHRRMRHOK-HKJQSTPSSA-N. The full InChI is InChI=1S/C19H17F5N6O2/c20-16(21)15-13-14(26-7-27-17(13)29-18(31)32-15)11-3-8(19(22,23)24)4-12(28-11)30-6-9-5-10(30)1-2-25-9/h3-4,7,9-10,15-16,25H,1-2,5-6H2,(H,26,27,29,31)/t9?,10?,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178042224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).