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

C26H25ClF3N5O4 — CID 135385705

IUPAC4-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
SMILESC[C@@H]1CN(c2cc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)cc(C(F)(F)F)c2)C[C@H](C)O1
InChIInChI=1S/C26H25ClF3N5O4/c1-14-11-35(12-15(2)38-14)19-9-17(26(28,29)30)8-18(10-19)34-24(36)16-3-4-20(27)21(7-16)39-25-22-23(32-13-33-25)31-5-6-37-22/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H,34,36)(H,31,32,33)/t14-,15+
InChIKeyUKBAWGLUJZLBBF-GASCZTMLSA-N
MW563.96 g/mol
LogP5.61
Rot. Bonds5

About 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

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 (PubChem CID 135385705) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID135385705
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Name4-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
SMILESC[C@@H]1CN(c2cc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)cc(C(F)(F)F)c2)C[C@H](C)O1
InChIInChI=1S/C26H25ClF3N5O4/c1-14-11-35(12-15(2)38-14)19-9-17(26(28,29)30)8-18(10-19)34-24(36)16-3-4-20(27)21(7-16)39-25-22-23(32-13-33-25)31-5-6-37-22/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H,34,36)(H,31,32,33)/t14-,15+
InChIKeyUKBAWGLUJZLBBF-GASCZTMLSA-N
XLogP5.61
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(trifluoromethyl)phenyl]benzamide
CID 135386304
4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385784
N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385440
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide
CID 135385325
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
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-chloro-N-[3-[2-(methylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[6-methyl-5-[(2S)-2-methylbutoxy]pyrimidin-4-yl]oxybenzamide
CID 142478013
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

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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 135385705) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2cc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)cc(C(F)(F)F)c2)C[C@H](C)O1.
What is the InChIKey of 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?
The InChIKey is UKBAWGLUJZLBBF-GASCZTMLSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c1-14-11-35(12-15(2)38-14)19-9-17(26(28,29)30)8-18(10-19)34-24(36)16-3-4-20(27)21(7-16)39-25-22-23(32-13-33-25)31-5-6-37-22/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H,34,36)(H,31,32,33)/t14-,15+.
What are the key properties of 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?
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 has a molecular weight of 563.96 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 135385705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).