DMJSXYDBWJZPNP-AWEZNQCLSA-N

Name: DMJSXYDBWJZPNP-AWEZNQCLSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₂₄ClF₃N₆O₃ — CID 135385761

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-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

SMILESC[C@H]1CNCCN1c1cc(NC(=O)c2ccc(Cl)c(Oc3ncnc4c3OCCN4)c2)cc(C(F)(F)F)c1

InChIInChI=1S/C25H24ClF3N6O3/c1-14-12-30-4-6-35(14)18-10-16(25(27,28)29)9-17(11-18)34-23(36)15-2-3-19(26)20(8-15)38-24-21-22(32-13-33-24)31-5-7-37-21/h2-3,8-11,13-14,30H,4-7,12H2,1H3,(H,34,36)(H,31,32,33)/t14-/m0/s1

InChIKeyDMJSXYDBWJZPNP-AWEZNQCLSA-N

MW548.95 g/mol

LogP4.80

Rot. Bonds5

About DMJSXYDBWJZPNP-AWEZNQCLSA-N

DMJSXYDBWJZPNP-AWEZNQCLSA-N (PubChem CID 135385761) has the molecular formula C₂₅H₂₄ClF₃N₆O₃ and a molecular weight of 548.95 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)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name	DMJSXYDBWJZPNP-AWEZNQCLSA-N
PubChem CID	135385761
Molecular Formula	C₂₅H₂₄ClF₃N₆O₃
Molecular Weight	548.95 g/mol
Exact Mass	548.16
IUPAC Name	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
SMILES	C[C@H]1CNCCN1c1cc(NC(=O)c2ccc(Cl)c(Oc3ncnc4c3OCCN4)c2)cc(C(F)(F)F)c1
InChI	InChI=1S/C25H24ClF3N6O3/c1-14-12-30-4-6-35(14)18-10-16(25(27,28)29)9-17(11-18)34-23(36)15-2-3-19(26)20(8-15)38-24-21-22(32-13-33-24)31-5-7-37-21/h2-3,8-11,13-14,30H,4-7,12H2,1H3,(H,34,36)(H,31,32,33)/t14-/m0/s1
InChIKey	DMJSXYDBWJZPNP-AWEZNQCLSA-N
XLogP	4.80
TPSA	100.64 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of DMJSXYDBWJZPNP-AWEZNQCLSA-N?

The IUPAC name of DMJSXYDBWJZPNP-AWEZNQCLSA-N (CID 135385761) is 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.

What is the SMILES notation for DMJSXYDBWJZPNP-AWEZNQCLSA-N?

The canonical SMILES for DMJSXYDBWJZPNP-AWEZNQCLSA-N is C[C@H]1CNCCN1c1cc(NC(=O)c2ccc(Cl)c(Oc3ncnc4c3OCCN4)c2)cc(C(F)(F)F)c1.

What is the InChIKey of DMJSXYDBWJZPNP-AWEZNQCLSA-N?

The InChIKey is DMJSXYDBWJZPNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/c1-14-12-30-4-6-35(14)18-10-16(25(27,28)29)9-17(11-18)34-23(36)15-2-3-19(26)20(8-15)38-24-21-22(32-13-33-24)31-5-7-37-21/h2-3,8-11,13-14,30H,4-7,12H2,1H3,(H,34,36)(H,31,32,33)/t14-/m0/s1.

What are the key properties of DMJSXYDBWJZPNP-AWEZNQCLSA-N?

DMJSXYDBWJZPNP-AWEZNQCLSA-N has a molecular weight of 548.95 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for DMJSXYDBWJZPNP-AWEZNQCLSA-N is sourced from PubChem (CID 135385761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135385761 — identifiers, structure, computed properties (public domain)

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