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

C27H28ClF3N6O3 — CID 135386278

IUPAC2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4ncnc5c4OCCN5)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N6O3/c1-2-36-8-10-37(11-9-36)15-17-3-4-18(13-21(17)27(29,30)31)35-25(38)20-14-19(5-6-22(20)28)40-26-23-24(33-16-34-26)32-7-12-39-23/h3-6,13-14,16H,2,7-12,15H2,1H3,(H,35,38)(H,32,33,34)
InChIKeyYSZSQHXCWCMZNH-UHFFFAOYSA-N
MW577.01 g/mol
LogP5.14
Rot. Bonds7

About 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 135386278) has the molecular formula C27H28ClF3N6O3 and a molecular weight of 577.01 g/mol. Its IUPAC name is 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID135386278
Molecular FormulaC27H28ClF3N6O3
Molecular Weight577.01 g/mol
Exact Mass576.19
IUPAC Name2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4ncnc5c4OCCN5)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N6O3/c1-2-36-8-10-37(11-9-36)15-17-3-4-18(13-21(17)27(29,30)31)35-25(38)20-14-19(5-6-22(20)28)40-26-23-24(33-16-34-26)32-7-12-39-23/h3-6,13-14,16H,2,7-12,15H2,1H3,(H,35,38)(H,32,33,34)
InChIKeyYSZSQHXCWCMZNH-UHFFFAOYSA-N
XLogP5.14
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 135386278) is 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4ncnc5c4OCCN5)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YSZSQHXCWCMZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3/c1-2-36-8-10-37(11-9-36)15-17-3-4-18(13-21(17)27(29,30)31)35-25(38)20-14-19(5-6-22(20)28)40-26-23-24(33-16-34-26)32-7-12-39-23/h3-6,13-14,16H,2,7-12,15H2,1H3,(H,35,38)(H,32,33,34).
What are the key properties of 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 577.01 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 135386278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).