N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine

C20H19F3N6O5 — CID 156889566

IUPACN-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine
SMILESCc1cc(OC(F)(F)F)ccc1N(C)c1ncc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1
InChIInChI=1S/C20H19F3N6O5/c1-12-5-14(34-20(21,22)23)3-4-16(12)27(2)18-24-6-13(7-25-18)10-32-15-8-28-9-17(29(30)31)26-19(28)33-11-15/h3-7,9,15H,8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyIVSJHBWXXNVIQV-HNNXBMFYSA-N
MW480.40 g/mol
LogP3.53
Rot. Bonds7

About N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine

N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine (PubChem CID 156889566) has the molecular formula C20H19F3N6O5 and a molecular weight of 480.40 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine
PubChem CID156889566
Molecular FormulaC20H19F3N6O5
Molecular Weight480.40 g/mol
Exact Mass480.14
IUPAC NameN-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine
SMILESCc1cc(OC(F)(F)F)ccc1N(C)c1ncc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1
InChIInChI=1S/C20H19F3N6O5/c1-12-5-14(34-20(21,22)23)3-4-16(12)27(2)18-24-6-13(7-25-18)10-32-15-8-28-9-17(29(30)31)26-19(28)33-11-15/h3-7,9,15H,8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyIVSJHBWXXNVIQV-HNNXBMFYSA-N
XLogP3.53
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine?
The IUPAC name of N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine (CID 156889566) is N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine?
The canonical SMILES for N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine is Cc1cc(OC(F)(F)F)ccc1N(C)c1ncc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1.
What is the InChIKey of N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine?
The InChIKey is IVSJHBWXXNVIQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19F3N6O5/c1-12-5-14(34-20(21,22)23)3-4-16(12)27(2)18-24-6-13(7-25-18)10-32-15-8-28-9-17(29(30)31)26-19(28)33-11-15/h3-7,9,15H,8,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine?
N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine has a molecular weight of 480.40 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine is sourced from PubChem (CID 156889566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).