2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one

C14H18BrN5O2 — CID 42609544

IUPAC2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N)nc2c1cc(Br)c(=O)n2C1COCCN(C)C1
InChIInChI=1S/C14H18BrN5O2/c1-8-10-5-11(15)13(21)20(12(10)18-14(16)17-8)9-6-19(2)3-4-22-7-9/h5,9H,3-4,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyYSVGQWNPJRUWBT-UHFFFAOYSA-N
MW368.24 g/mol
LogP0.95
Rot. Bonds1

About 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one

2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 42609544) has the molecular formula C14H18BrN5O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID42609544
Molecular FormulaC14H18BrN5O2
Molecular Weight368.24 g/mol
Exact Mass367.06
IUPAC Name2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N)nc2c1cc(Br)c(=O)n2C1COCCN(C)C1
InChIInChI=1S/C14H18BrN5O2/c1-8-10-5-11(15)13(21)20(12(10)18-14(16)17-8)9-6-19(2)3-4-22-7-9/h5,9H,3-4,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyYSVGQWNPJRUWBT-UHFFFAOYSA-N
XLogP0.95
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one (CID 42609544) is 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1nc(N)nc2c1cc(Br)c(=O)n2C1COCCN(C)C1.
What is the InChIKey of 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YSVGQWNPJRUWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2/c1-8-10-5-11(15)13(21)20(12(10)18-14(16)17-8)9-6-19(2)3-4-22-7-9/h5,9H,3-4,6-7H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one?
2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 368.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-4-methyl-8-(4-methyl-1,4-oxazepan-6-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 42609544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).