6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one

C24H21BrN6O2 — CID 70287283

IUPAC6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one
SMILESCC(C)(CN)n1c(=O)oc2cc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)ccc21
InChIInChI=1S/C24H21BrN6O2/c1-24(2,11-26)31-18-7-6-14(9-19(18)33-23(31)32)17-10-16(13-4-3-5-15(25)8-13)20-21(27)28-12-29-22(20)30-17/h3-10,12H,11,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyWSBUINQYTSMIFO-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.31
Rot. Bonds4

About 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one

6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one (PubChem CID 70287283) has the molecular formula C24H21BrN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one
PubChem CID70287283
Molecular FormulaC24H21BrN6O2
Molecular Weight505.38 g/mol
Exact Mass504.09
IUPAC Name6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one
SMILESCC(C)(CN)n1c(=O)oc2cc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)ccc21
InChIInChI=1S/C24H21BrN6O2/c1-24(2,11-26)31-18-7-6-14(9-19(18)33-23(31)32)17-10-16(13-4-3-5-15(25)8-13)20-21(27)28-12-29-22(20)30-17/h3-10,12H,11,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyWSBUINQYTSMIFO-UHFFFAOYSA-N
XLogP4.31
TPSA125.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one (CID 70287283) is 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one is CC(C)(CN)n1c(=O)oc2cc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)ccc21.
What is the InChIKey of 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is WSBUINQYTSMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O2/c1-24(2,11-26)31-18-7-6-14(9-19(18)33-23(31)32)17-10-16(13-4-3-5-15(25)8-13)20-21(27)28-12-29-22(20)30-17/h3-10,12H,11,26H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one?
6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 505.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-(1-amino-2-methylpropan-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 70287283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).