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

C18H19F3N6O2 — CID 178042327

IUPAC(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC[C@H]1OC(=O)Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CCNCC4)n3)c21
InChIInChI=1S/C18H19F3N6O2/c1-2-12-14-15(23-9-24-16(14)26-17(28)29-12)11-7-10(18(19,20)21)8-13(25-11)27-5-3-22-4-6-27/h7-9,12,22H,2-6H2,1H3,(H,23,24,26,28)/t12-/m1/s1
InChIKeyWRLZYTMFFXPKCR-GFCCVEGCSA-N
MW408.38 g/mol
LogP2.98
Rot. Bonds3

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

(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178042327) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is (4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178042327
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC[C@H]1OC(=O)Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CCNCC4)n3)c21
InChIInChI=1S/C18H19F3N6O2/c1-2-12-14-15(23-9-24-16(14)26-17(28)29-12)11-7-10(18(19,20)21)8-13(25-11)27-5-3-22-4-6-27/h7-9,12,22H,2-6H2,1H3,(H,23,24,26,28)/t12-/m1/s1
InChIKeyWRLZYTMFFXPKCR-GFCCVEGCSA-N
XLogP2.98
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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)-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-(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-(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)-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)-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)-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-(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
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-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041509
5-[6-[(2R)-2-cyclopropylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041853
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)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (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) is (4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CC[C@H]1OC(=O)Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CCNCC4)n3)c21.
What is the InChIKey of (4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is WRLZYTMFFXPKCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c1-2-12-14-15(23-9-24-16(14)26-17(28)29-12)11-7-10(18(19,20)21)8-13(25-11)27-5-3-22-4-6-27/h7-9,12,22H,2-6H2,1H3,(H,23,24,26,28)/t12-/m1/s1.
What are the key properties of (4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 408.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-5-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).