(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

C18H15F5N6O3 — CID 178042270

IUPAC(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
SMILESCC(F)(F)[C@@H]1OC(=O)Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CCNC(=O)C4)n3)c21
InChIInChI=1S/C18H15F5N6O3/c1-17(19,20)14-12-13(25-7-26-15(12)28-16(31)32-14)9-4-8(18(21,22)23)5-10(27-9)29-3-2-24-11(30)6-29/h4-5,7,14H,2-3,6H2,1H3,(H,24,30)(H,25,26,28,31)/t14-/m1/s1
InChIKeyIIVKHUNVRIDJRL-CQSZACIVSA-N
MW458.35 g/mol
LogP2.75
Rot. Bonds3

About (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

(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 (PubChem CID 178042270) has the molecular formula C18H15F5N6O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178042270
Molecular FormulaC18H15F5N6O3
Molecular Weight458.35 g/mol
Exact Mass458.11
IUPAC Name(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
SMILESCC(F)(F)[C@@H]1OC(=O)Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CCNC(=O)C4)n3)c21
InChIInChI=1S/C18H15F5N6O3/c1-17(19,20)14-12-13(25-7-26-15(12)28-16(31)32-14)9-4-8(18(21,22)23)5-10(27-9)29-3-2-24-11(30)6-29/h4-5,7,14H,2-3,6H2,1H3,(H,24,30)(H,25,26,28,31)/t14-/m1/s1
InChIKeyIIVKHUNVRIDJRL-CQSZACIVSA-N
XLogP2.75
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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-[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-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041775
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(F)(F)[C@@H]1OC(=O)Nc2ncnc(-c3cc(C(F)(F)F)cc(N4CCNC(=O)C4)n3)c21.
What is the InChIKey of (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?
The InChIKey is IIVKHUNVRIDJRL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15F5N6O3/c1-17(19,20)14-12-13(25-7-26-15(12)28-16(31)32-14)9-4-8(18(21,22)23)5-10(27-9)29-3-2-24-11(30)6-29/h4-5,7,14H,2-3,6H2,1H3,(H,24,30)(H,25,26,28,31)/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178042270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).