(2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C20H18F2N6O3 — CID 122460252

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCc3nc(-c4cc(F)cc(F)c4)ncc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H18F2N6O3/c1-20(11-27-9-17(28(29)30)25-19(27)31-20)10-26-3-2-16-13(8-26)7-23-18(24-16)12-4-14(21)6-15(22)5-12/h4-7,9H,2-3,8,10-11H2,1H3/t20-/m0/s1
InChIKeyYYVGBGRGFCPOAJ-FQEVSTJZSA-N
MW428.40 g/mol
LogP2.74
Rot. Bonds4

About (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 122460252) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID122460252
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCc3nc(-c4cc(F)cc(F)c4)ncc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H18F2N6O3/c1-20(11-27-9-17(28(29)30)25-19(27)31-20)10-26-3-2-16-13(8-26)7-23-18(24-16)12-4-14(21)6-15(22)5-12/h4-7,9H,2-3,8,10-11H2,1H3/t20-/m0/s1
InChIKeyYYVGBGRGFCPOAJ-FQEVSTJZSA-N
XLogP2.74
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole with MolForge

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Related Compounds

2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 134587889
(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 155520667
(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 122460942
(2S)-2-[[2-(3,5-difluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 122460204
2-(3,4-difluorophenyl)-5-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;sulfane
CID 158786491
(2S)-2-[[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 122458600
(2R)-2-methyl-6-nitro-2-(piperazin-1-ylmethyl)-3H-imidazo[2,1-b][1,3]oxazole
CID 141088127
(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 172743539
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-phenylmethanamine
CID 69481667
2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
CID 69480545
4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 69479855
1-(4-chlorophenyl)-2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 69482184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 122460252) is (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(CN2CCc3nc(-c4cc(F)cc(F)c4)ncc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is YYVGBGRGFCPOAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18F2N6O3/c1-20(11-27-9-17(28(29)30)25-19(27)31-20)10-26-3-2-16-13(8-26)7-23-18(24-16)12-4-14(21)6-15(22)5-12/h4-7,9H,2-3,8,10-11H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 428.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 122460252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).