5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one

C24H20BrN5O2 — CID 54087971

IUPAC5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2cccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)c21
InChIInChI=1S/C24H20BrN5O2/c1-24(2)23(31)30(3)20-15(8-5-9-18(20)32-24)17-11-16(13-6-4-7-14(25)10-13)19-21(26)27-12-28-22(19)29-17/h4-12H,1-3H3,(H2,26,27,28,29)
InChIKeyMRVBVHJXLKWBNO-UHFFFAOYSA-N
MW490.36 g/mol
LogP4.84
Rot. Bonds2

About 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one

5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one (PubChem CID 54087971) has the molecular formula C24H20BrN5O2 and a molecular weight of 490.36 g/mol. Its IUPAC name is 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
PubChem CID54087971
Molecular FormulaC24H20BrN5O2
Molecular Weight490.36 g/mol
Exact Mass489.08
IUPAC Name5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2cccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)c21
InChIInChI=1S/C24H20BrN5O2/c1-24(2)23(31)30(3)20-15(8-5-9-18(20)32-24)17-11-16(13-6-4-7-14(25)10-13)19-21(26)27-12-28-22(19)29-17/h4-12H,1-3H3,(H2,26,27,28,29)
InChIKeyMRVBVHJXLKWBNO-UHFFFAOYSA-N
XLogP4.84
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one (CID 54087971) is 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one is CN1C(=O)C(C)(C)Oc2cccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)c21.
What is the InChIKey of 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is MRVBVHJXLKWBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O2/c1-24(2)23(31)30(3)20-15(8-5-9-18(20)32-24)17-11-16(13-6-4-7-14(25)10-13)19-21(26)27-12-28-22(19)29-17/h4-12H,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 490.36 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2,2,4-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 54087971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).