1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C19H21F2N5O3 — CID 56575367

IUPAC1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nc(C(F)F)nc3ccccc23)CC1)N1CCOCC1
InChIInChI=1S/C19H21F2N5O3/c20-15(21)16-22-14-4-2-1-3-13(14)17(23-16)24-5-7-25(8-6-24)18(27)19(28)26-9-11-29-12-10-26/h1-4,15H,5-12H2
InChIKeyIXNBLBAADVNHBA-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.07
Rot. Bonds2

About 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 56575367) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID56575367
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nc(C(F)F)nc3ccccc23)CC1)N1CCOCC1
InChIInChI=1S/C19H21F2N5O3/c20-15(21)16-22-14-4-2-1-3-13(14)17(23-16)24-5-7-25(8-6-24)18(27)19(28)26-9-11-29-12-10-26/h1-4,15H,5-12H2
InChIKeyIXNBLBAADVNHBA-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 56575367) is 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is O=C(C(=O)N1CCN(c2nc(C(F)F)nc3ccccc23)CC1)N1CCOCC1.
What is the InChIKey of 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is IXNBLBAADVNHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c20-15(21)16-22-14-4-2-1-3-13(14)17(23-16)24-5-7-25(8-6-24)18(27)19(28)26-9-11-29-12-10-26/h1-4,15H,5-12H2.
What are the key properties of 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 405.41 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethyl)quinazolin-4-yl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 56575367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).