4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid

C21H16F3N5O5 — CID 135385786

IUPAC4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
SMILESO=C(Nc1ccc(Oc2ncnc3c2OCCN3C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O5/c22-21(23,24)12-2-1-3-14(10-12)28-19(30)27-13-4-6-15(7-5-13)34-18-16-17(25-11-26-18)29(20(31)32)8-9-33-16/h1-7,10-11H,8-9H2,(H,31,32)(H2,27,28,30)
InChIKeyNFYDTBDDAXZPDQ-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.81
Rot. Bonds4

About 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid

4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid (PubChem CID 135385786) has the molecular formula C21H16F3N5O5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
PubChem CID135385786
Molecular FormulaC21H16F3N5O5
Molecular Weight475.38 g/mol
Exact Mass475.11
IUPAC Name4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
SMILESO=C(Nc1ccc(Oc2ncnc3c2OCCN3C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O5/c22-21(23,24)12-2-1-3-14(10-12)28-19(30)27-13-4-6-15(7-5-13)34-18-16-17(25-11-26-18)29(20(31)32)8-9-33-16/h1-7,10-11H,8-9H2,(H,31,32)(H2,27,28,30)
InChIKeyNFYDTBDDAXZPDQ-UHFFFAOYSA-N
XLogP4.81
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea
CID 135385635
7-(6-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 67406765
7-cyano-8-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylic acid
CID 135386869
1-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 135386724
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158434163
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 135386304
N-[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2H-pyrimidin-1-yl]acetamide
CID 69244820
(E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87646295
(Z)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68986057
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
The IUPAC name of 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid (CID 135385786) is 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid is O=C(Nc1ccc(Oc2ncnc3c2OCCN3C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
The InChIKey is NFYDTBDDAXZPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O5/c22-21(23,24)12-2-1-3-14(10-12)28-19(30)27-13-4-6-15(7-5-13)34-18-16-17(25-11-26-18)29(20(31)32)8-9-33-16/h1-7,10-11H,8-9H2,(H,31,32)(H2,27,28,30).
What are the key properties of 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid?
4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid has a molecular weight of 475.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 135385786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).