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

C48H33F4N9O4 — CID 67079990

IUPAC11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
SMILESO=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1ccc(F)c(C(F)(F)F)c1.O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1ccncc1
InChIInChI=1S/C25H16F4N4O2.C23H17N5O2/c26-19-6-5-16(11-18(19)25(27,28)29)22(34)14-32-21-4-2-1-3-17(21)13-33-23(35)12-20(31-24(32)33)15-7-9-30-10-8-15;29-21(17-7-11-25-12-8-17)15-27-20-4-2-1-3-18(20)14-28-22(30)13-19(26-23(27)28)16-5-9-24-10-6-16/h1-12H,13-14H2;1-13H,14-15H2
InChIKeyBKDRAUHXIDLXBW-UHFFFAOYSA-N
MW875.84 g/mol
LogP7.93
Rot. Bonds8

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

11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one (PubChem CID 67079990) has the molecular formula C48H33F4N9O4 and a molecular weight of 875.84 g/mol. Its IUPAC name is 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one.

Molecular Properties

Compound Name11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
PubChem CID67079990
Molecular FormulaC48H33F4N9O4
Molecular Weight875.84 g/mol
Exact Mass875.26
IUPAC Name11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
SMILESO=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1ccc(F)c(C(F)(F)F)c1.O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1ccncc1
InChIInChI=1S/C25H16F4N4O2.C23H17N5O2/c26-19-6-5-16(11-18(19)25(27,28)29)22(34)14-32-21-4-2-1-3-17(21)13-33-23(35)12-20(31-24(32)33)15-7-9-30-10-8-15;29-21(17-7-11-25-12-8-17)15-27-20-4-2-1-3-18(20)14-28-22(30)13-19(26-23(27)28)16-5-9-24-10-6-16/h1-12H,13-14H2;1-13H,14-15H2
InChIKeyBKDRAUHXIDLXBW-UHFFFAOYSA-N
XLogP7.93
TPSA149.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.84
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-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-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The IUPAC name of 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one (CID 67079990) is 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one.
What is the SMILES notation for 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The canonical SMILES for 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one is O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1ccc(F)c(C(F)(F)F)c1.O=C(CN1c2ccccc2Cn2c1nc(-c1ccncc1)cc2=O)c1ccncc1.
What is the InChIKey of 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The InChIKey is BKDRAUHXIDLXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O2.C23H17N5O2/c26-19-6-5-16(11-18(19)25(27,28)29)22(34)14-32-21-4-2-1-3-17(21)13-33-23(35)12-20(31-24(32)33)15-7-9-30-10-8-15;29-21(17-7-11-25-12-8-17)15-27-20-4-2-1-3-18(20)14-28-22(30)13-19(26-23(27)28)16-5-9-24-10-6-16/h1-12H,13-14H2;1-13H,14-15H2.
What are the key properties of 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one has a molecular weight of 875.84 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-(2-oxo-2-pyridin-4-ylethyl)-2-pyridin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one is sourced from PubChem (CID 67079990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).