11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one

C46H36F2N10O2 — CID 67080011

IUPAC11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
SMILESO=c1cc(-c2ccncn2)nc2n1Cc1ccccc1N2CCc1ccc(F)cc1.O=c1cc(-c2ccncn2)nc2n1Cc1ccccc1N2CCc1cccc(F)c1
InChIInChI=1S/2C23H18FN5O/c24-18-6-3-4-16(12-18)9-11-28-21-7-2-1-5-17(21)14-29-22(30)13-20(27-23(28)29)19-8-10-25-15-26-19;24-18-7-5-16(6-8-18)10-12-28-21-4-2-1-3-17(21)14-29-22(30)13-20(27-23(28)29)19-9-11-25-15-26-19/h1-8,10,12-13,15H,9,11,14H2;1-9,11,13,15H,10,12,14H2
InChIKeyBQJNSSGHGYJZBS-UHFFFAOYSA-N
MW798.86 g/mol
LogP7.16
Rot. Bonds8

About 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one

11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one (PubChem CID 67080011) has the molecular formula C46H36F2N10O2 and a molecular weight of 798.86 g/mol. Its IUPAC name is 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one.

Molecular Properties

Compound Name11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
PubChem CID67080011
Molecular FormulaC46H36F2N10O2
Molecular Weight798.86 g/mol
Exact Mass798.30
IUPAC Name11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one
SMILESO=c1cc(-c2ccncn2)nc2n1Cc1ccccc1N2CCc1ccc(F)cc1.O=c1cc(-c2ccncn2)nc2n1Cc1ccccc1N2CCc1cccc(F)c1
InChIInChI=1S/2C23H18FN5O/c24-18-6-3-4-16(12-18)9-11-28-21-7-2-1-5-17(21)14-29-22(30)13-20(27-23(28)29)19-8-10-25-15-26-19;24-18-7-5-16(6-8-18)10-12-28-21-4-2-1-3-17(21)14-29-22(30)13-20(27-23(28)29)19-9-11-25-15-26-19/h1-8,10,12-13,15H,9,11,14H2;1-9,11,13,15H,10,12,14H2
InChIKeyBQJNSSGHGYJZBS-UHFFFAOYSA-N
XLogP7.16
TPSA127.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.86
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-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-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The IUPAC name of 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one (CID 67080011) is 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one.
What is the SMILES notation for 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The canonical SMILES for 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one is O=c1cc(-c2ccncn2)nc2n1Cc1ccccc1N2CCc1ccc(F)cc1.O=c1cc(-c2ccncn2)nc2n1Cc1ccccc1N2CCc1cccc(F)c1.
What is the InChIKey of 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
The InChIKey is BQJNSSGHGYJZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18FN5O/c24-18-6-3-4-16(12-18)9-11-28-21-7-2-1-5-17(21)14-29-22(30)13-20(27-23(28)29)19-8-10-25-15-26-19;24-18-7-5-16(6-8-18)10-12-28-21-4-2-1-3-17(21)14-29-22(30)13-20(27-23(28)29)19-9-11-25-15-26-19/h1-8,10,12-13,15H,9,11,14H2;1-9,11,13,15H,10,12,14H2.
What are the key properties of 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one?
11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one has a molecular weight of 798.86 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one;11-[2-(4-fluorophenyl)ethyl]-2-pyrimidin-4-yl-6H-pyrimido[2,1-b]quinazolin-4-one is sourced from PubChem (CID 67080011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).