3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione

C26H16BrN7O2 — CID 70307230

IUPAC3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione
SMILESNc1ncnc2nc(-c3ccc(-n4c(=O)[nH]c5ccccc5c4=O)nc3)cc(-c3cccc(Br)c3)c12
InChIInChI=1S/C26H16BrN7O2/c27-16-5-3-4-14(10-16)18-11-20(32-24-22(18)23(28)30-13-31-24)15-8-9-21(29-12-15)34-25(35)17-6-1-2-7-19(17)33-26(34)36/h1-13H,(H,33,36)(H2,28,30,31,32)
InChIKeyYAXSVMQVURHEHX-UHFFFAOYSA-N
MW538.37 g/mol
LogP4.09
Rot. Bonds3

About 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione

3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione (PubChem CID 70307230) has the molecular formula C26H16BrN7O2 and a molecular weight of 538.37 g/mol. Its IUPAC name is 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione
PubChem CID70307230
Molecular FormulaC26H16BrN7O2
Molecular Weight538.37 g/mol
Exact Mass537.05
IUPAC Name3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione
SMILESNc1ncnc2nc(-c3ccc(-n4c(=O)[nH]c5ccccc5c4=O)nc3)cc(-c3cccc(Br)c3)c12
InChIInChI=1S/C26H16BrN7O2/c27-16-5-3-4-14(10-16)18-11-20(32-24-22(18)23(28)30-13-31-24)15-8-9-21(29-12-15)34-25(35)17-6-1-2-7-19(17)33-26(34)36/h1-13H,(H,33,36)(H2,28,30,31,32)
InChIKeyYAXSVMQVURHEHX-UHFFFAOYSA-N
XLogP4.09
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione (CID 70307230) is 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione is Nc1ncnc2nc(-c3ccc(-n4c(=O)[nH]c5ccccc5c4=O)nc3)cc(-c3cccc(Br)c3)c12.
What is the InChIKey of 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione?
The InChIKey is YAXSVMQVURHEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrN7O2/c27-16-5-3-4-14(10-16)18-11-20(32-24-22(18)23(28)30-13-31-24)15-8-9-21(29-12-15)34-25(35)17-6-1-2-7-19(17)33-26(34)36/h1-13H,(H,33,36)(H2,28,30,31,32).
What are the key properties of 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione?
3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione has a molecular weight of 538.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 70307230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).