[8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

C25H26F3N5O3 — CID 177284843

IUPAC[8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
SMILES[H]/N=C(/OCc1ncc2c(n1)N(c1ccc(Oc3ccccc3)cc1)CCO2)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C25H26F3N5O3/c1-17(2)33(16-25(26,27)28)24(29)35-15-22-30-14-21-23(31-22)32(12-13-34-21)18-8-10-20(11-9-18)36-19-6-4-3-5-7-19/h3-11,14,17,29H,12-13,15-16H2,1-2H3/b29-24+
InChIKeyBFLSENOTUFWDQM-RMLRFSFXSA-N
MW501.51 g/mol
LogP5.52
Rot. Bonds7

About [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

[8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (PubChem CID 177284843) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

Molecular Properties

Compound Name[8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
PubChem CID177284843
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name[8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
SMILES[H]/N=C(/OCc1ncc2c(n1)N(c1ccc(Oc3ccccc3)cc1)CCO2)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C25H26F3N5O3/c1-17(2)33(16-25(26,27)28)24(29)35-15-22-30-14-21-23(31-22)32(12-13-34-21)18-8-10-20(11-9-18)36-19-6-4-3-5-7-19/h3-11,14,17,29H,12-13,15-16H2,1-2H3/b29-24+
InChIKeyBFLSENOTUFWDQM-RMLRFSFXSA-N
XLogP5.52
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
The IUPAC name of [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (CID 177284843) is [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.
What is the SMILES notation for [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
The canonical SMILES for [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is [H]/N=C(/OCc1ncc2c(n1)N(c1ccc(Oc3ccccc3)cc1)CCO2)N(CC(F)(F)F)C(C)C.
What is the InChIKey of [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
The InChIKey is BFLSENOTUFWDQM-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-17(2)33(16-25(26,27)28)24(29)35-15-22-30-14-21-23(31-22)32(12-13-34-21)18-8-10-20(11-9-18)36-19-6-4-3-5-7-19/h3-11,14,17,29H,12-13,15-16H2,1-2H3/b29-24+.
What are the key properties of [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?
[8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate has a molecular weight of 501.51 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-phenoxyphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is sourced from PubChem (CID 177284843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).