4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide

C20H14ClF3N4O3 — CID 135386304

IUPAC4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Oc2ncnc3c2OCCN3)c1
InChIInChI=1S/C20H14ClF3N4O3/c21-14-5-4-11(18(29)28-13-3-1-2-12(9-13)20(22,23)24)8-15(14)31-19-16-17(26-10-27-19)25-6-7-30-16/h1-5,8-10H,6-7H2,(H,28,29)(H,25,26,27)
InChIKeyREUNAGMSWPLATN-UHFFFAOYSA-N
MW450.80 g/mol
LogP5.00
Rot. Bonds4

About 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 135386304) has the molecular formula C20H14ClF3N4O3 and a molecular weight of 450.80 g/mol. Its IUPAC name is 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID135386304
Molecular FormulaC20H14ClF3N4O3
Molecular Weight450.80 g/mol
Exact Mass450.07
IUPAC Name4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Oc2ncnc3c2OCCN3)c1
InChIInChI=1S/C20H14ClF3N4O3/c21-14-5-4-11(18(29)28-13-3-1-2-12(9-13)20(22,23)24)8-15(14)31-19-16-17(26-10-27-19)25-6-7-30-16/h1-5,8-10H,6-7H2,(H,28,29)(H,25,26,27)
InChIKeyREUNAGMSWPLATN-UHFFFAOYSA-N
XLogP5.00
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385705
4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385784
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 135385761
4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385605
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 142477894
3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135386044
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
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea
CID 162675733
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)benzamide
CID 4669120
4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
CID 135385786
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 135386304) is 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Oc2ncnc3c2OCCN3)c1.
What is the InChIKey of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is REUNAGMSWPLATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O3/c21-14-5-4-11(18(29)28-13-3-1-2-12(9-13)20(22,23)24)8-15(14)31-19-16-17(26-10-27-19)25-6-7-30-16/h1-5,8-10H,6-7H2,(H,28,29)(H,25,26,27).
What are the key properties of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 450.80 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 135386304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).