6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one

C29H19BrClN5O2 — CID 71522154

IUPAC6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one
SMILESO=C1N=C(c2ccc(-n3c(-c4ccncc4)nc4ccc(Br)cc4c3=O)cc2)CC(c2ccc(Cl)cc2)N1
InChIInChI=1S/C29H19BrClN5O2/c30-20-5-10-24-23(15-20)28(37)36(27(33-24)19-11-13-32-14-12-19)22-8-3-18(4-9-22)26-16-25(34-29(38)35-26)17-1-6-21(31)7-2-17/h1-15,25H,16H2,(H,34,38)
InChIKeyXHBOWFOYGNAOJT-UHFFFAOYSA-N
MW584.86 g/mol
LogP6.51
Rot. Bonds4

About 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one

6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one (PubChem CID 71522154) has the molecular formula C29H19BrClN5O2 and a molecular weight of 584.86 g/mol. Its IUPAC name is 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one
PubChem CID71522154
Molecular FormulaC29H19BrClN5O2
Molecular Weight584.86 g/mol
Exact Mass583.04
IUPAC Name6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one
SMILESO=C1N=C(c2ccc(-n3c(-c4ccncc4)nc4ccc(Br)cc4c3=O)cc2)CC(c2ccc(Cl)cc2)N1
InChIInChI=1S/C29H19BrClN5O2/c30-20-5-10-24-23(15-20)28(37)36(27(33-24)19-11-13-32-14-12-19)22-8-3-18(4-9-22)26-16-25(34-29(38)35-26)17-1-6-21(31)7-2-17/h1-15,25H,16H2,(H,34,38)
InChIKeyXHBOWFOYGNAOJT-UHFFFAOYSA-N
XLogP6.51
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.86
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one (CID 71522154) is 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one is O=C1N=C(c2ccc(-n3c(-c4ccncc4)nc4ccc(Br)cc4c3=O)cc2)CC(c2ccc(Cl)cc2)N1.
What is the InChIKey of 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one?
The InChIKey is XHBOWFOYGNAOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrClN5O2/c30-20-5-10-24-23(15-20)28(37)36(27(33-24)19-11-13-32-14-12-19)22-8-3-18(4-9-22)26-16-25(34-29(38)35-26)17-1-6-21(31)7-2-17/h1-15,25H,16H2,(H,34,38).
What are the key properties of 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one?
6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one has a molecular weight of 584.86 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-[6-(4-chlorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidin-4-yl]phenyl]-2-pyridin-4-ylquinazolin-4-one is sourced from PubChem (CID 71522154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).