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

C22H21F3N6O5 — CID 156889547

IUPACN-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(N(Cc3ccc(OC(F)(F)F)cc3)C3CC3)nc1)C2
InChIInChI=1S/C22H21F3N6O5/c23-22(24,25)36-17-5-1-14(2-6-17)9-30(16-3-4-16)20-26-7-15(8-27-20)12-34-18-10-29-11-19(31(32)33)28-21(29)35-13-18/h1-2,5-8,11,16,18H,3-4,9-10,12-13H2/t18-/m0/s1
InChIKeyFDPLETZBFCZZJM-SFHVURJKSA-N
MW506.44 g/mol
LogP3.63
Rot. Bonds9

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

N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (PubChem CID 156889547) has the molecular formula C22H21F3N6O5 and a molecular weight of 506.44 g/mol. Its IUPAC name is N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
PubChem CID156889547
Molecular FormulaC22H21F3N6O5
Molecular Weight506.44 g/mol
Exact Mass506.15
IUPAC NameN-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(N(Cc3ccc(OC(F)(F)F)cc3)C3CC3)nc1)C2
InChIInChI=1S/C22H21F3N6O5/c23-22(24,25)36-17-5-1-14(2-6-17)9-30(16-3-4-16)20-26-7-15(8-27-20)12-34-18-10-29-11-19(31(32)33)28-21(29)35-13-18/h1-2,5-8,11,16,18H,3-4,9-10,12-13H2/t18-/m0/s1
InChIKeyFDPLETZBFCZZJM-SFHVURJKSA-N
XLogP3.63
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 53.63
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-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (CID 156889547) is N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(N(Cc3ccc(OC(F)(F)F)cc3)C3CC3)nc1)C2.
What is the InChIKey of N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is FDPLETZBFCZZJM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F3N6O5/c23-22(24,25)36-17-5-1-14(2-6-17)9-30(16-3-4-16)20-26-7-15(8-27-20)12-34-18-10-29-11-19(31(32)33)28-21(29)35-13-18/h1-2,5-8,11,16,18H,3-4,9-10,12-13H2/t18-/m0/s1.
What are the key properties of N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 506.44 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 156889547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).