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

C20H19FN6O3 — CID 134587889

IUPAC2-[[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
SMILESCC1(CN2CCc3nc(-c4ccc(F)cc4)ncc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H19FN6O3/c1-20(12-26-10-17(27(28)29)24-19(26)30-20)11-25-7-6-16-14(9-25)8-22-18(23-16)13-2-4-15(21)5-3-13/h2-5,8,10H,6-7,9,11-12H2,1H3
InChIKeyMMHKPTJFEIYELZ-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.60
Rot. Bonds4

About 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

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 (PubChem CID 134587889) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID134587889
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name2-[[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
SMILESCC1(CN2CCc3nc(-c4ccc(F)cc4)ncc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H19FN6O3/c1-20(12-26-10-17(27(28)29)24-19(26)30-20)11-25-7-6-16-14(9-25)8-22-18(23-16)13-2-4-15(21)5-3-13/h2-5,8,10H,6-7,9,11-12H2,1H3
InChIKeyMMHKPTJFEIYELZ-UHFFFAOYSA-N
XLogP2.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.60
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'}

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Related Compounds

(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
(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-(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
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
(2R)-2-methyl-6-nitro-2-(piperazin-1-ylmethyl)-3H-imidazo[2,1-b][1,3]oxazole
CID 141088127
(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
(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
(2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane
CID 158750820
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
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 23081390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CN2CCc3nc(-c4ccc(F)cc4)ncc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 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?
The InChIKey is MMHKPTJFEIYELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-20(12-26-10-17(27(28)29)24-19(26)30-20)11-25-7-6-16-14(9-25)8-22-18(23-16)13-2-4-15(21)5-3-13/h2-5,8,10H,6-7,9,11-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 410.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).