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

C21H15F3N6O3 — CID 135385635

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(Oc3ncnc4c3OCCN4)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)16-9-14(2-1-12(16)10-25)30-20(31)29-13-3-5-15(6-4-13)33-19-17-18(27-11-28-19)26-7-8-32-17/h1-6,9,11H,7-8H2,(H,26,27,28)(H2,29,30,31)
InChIKeyWFQVCYNJGSXFQA-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.61
Rot. Bonds4

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea (PubChem CID 135385635) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea
PubChem CID135385635
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(Oc3ncnc4c3OCCN4)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)16-9-14(2-1-12(16)10-25)30-20(31)29-13-3-5-15(6-4-13)33-19-17-18(27-11-28-19)26-7-8-32-17/h1-6,9,11H,7-8H2,(H,26,27,28)(H2,29,30,31)
InChIKeyWFQVCYNJGSXFQA-UHFFFAOYSA-N
XLogP4.61
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea
CID 162675733
4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
CID 135385786
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
N-[4-[[6-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233799
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-oxopropanamide
CID 143610755
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206
carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 90766752
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea?
The IUPAC name of 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) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea is N#Cc1ccc(NC(=O)Nc2ccc(Oc3ncnc4c3OCCN4)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea?
The InChIKey is WFQVCYNJGSXFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)16-9-14(2-1-12(16)10-25)30-20(31)29-13-3-5-15(6-4-13)33-19-17-18(27-11-28-19)26-7-8-32-17/h1-6,9,11H,7-8H2,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea has a molecular weight of 456.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]urea is sourced from PubChem (CID 135385635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).