11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one

C49H32F6N8O4 — CID 87260756

IUPAC11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
SMILESO=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1cc(F)cc(C(F)(F)F)c1.O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1cc(F)cc(F)c1
InChIInChI=1S/C25H16F4N4O2.C24H16F2N4O2/c26-19-10-17(9-18(11-19)25(27,28)29)22(34)14-32-21-4-2-1-3-16(21)13-33-23(35)12-20(31-24(32)33)15-5-7-30-8-6-15;25-18-9-17(10-19(26)11-18)22(31)14-29-21-4-2-1-3-16(21)13-30-23(32)12-20(28-24(29)30)15-5-7-27-8-6-15/h1-12H,13-14H2;1-12H,13-14H2
InChIKeyDXOFRQJLMJXWDZ-UHFFFAOYSA-N
MW910.84 g/mol
LogP8.81
Rot. Bonds8

About 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one

11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one (PubChem CID 87260756) has the molecular formula C49H32F6N8O4 and a molecular weight of 910.84 g/mol. Its IUPAC name is 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one.

Molecular Properties

Compound Name11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
PubChem CID87260756
Molecular FormulaC49H32F6N8O4
Molecular Weight910.84 g/mol
Exact Mass910.25
IUPAC Name11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
SMILESO=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1cc(F)cc(C(F)(F)F)c1.O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1cc(F)cc(F)c1
InChIInChI=1S/C25H16F4N4O2.C24H16F2N4O2/c26-19-10-17(9-18(11-19)25(27,28)29)22(34)14-32-21-4-2-1-3-16(21)13-33-23(35)12-20(31-24(32)33)15-5-7-30-8-6-15;25-18-9-17(10-19(26)11-18)22(31)14-29-21-4-2-1-3-16(21)13-30-23(32)12-20(28-24(29)30)15-5-7-27-8-6-15/h1-12H,13-14H2;1-12H,13-14H2
InChIKeyDXOFRQJLMJXWDZ-UHFFFAOYSA-N
XLogP8.81
TPSA136.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.84
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The IUPAC name of 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one (CID 87260756) is 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one.
What is the SMILES notation for 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The canonical SMILES for 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one is O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1cc(F)cc(C(F)(F)F)c1.O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1cc(F)cc(F)c1.
What is the InChIKey of 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The InChIKey is DXOFRQJLMJXWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O2.C24H16F2N4O2/c26-19-10-17(9-18(11-19)25(27,28)29)22(34)14-32-21-4-2-1-3-16(21)13-33-23(35)12-20(31-24(32)33)15-5-7-30-8-6-15;25-18-9-17(10-19(26)11-18)22(31)14-29-21-4-2-1-3-16(21)13-30-23(32)12-20(28-24(29)30)15-5-7-27-8-6-15/h1-12H,13-14H2;1-12H,13-14H2.
What are the key properties of 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one has a molecular weight of 910.84 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,5-difluorophenyl)-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one is sourced from PubChem (CID 87260756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).